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21157-12-0 molecular structure
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(2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid; N-cyclohexylcyclohexanamine

ChemBase ID: 293572
Molecular Formular: C22H40N2O5
Molecular Mass: 412.5634
Monoisotopic Mass: 412.29372239
SMILES and InChIs

SMILES:
O=C([C@H]1N(C(=O)OC(C)(C)C)C[C@H](O)C1)O.C1(NC2CCCCC2)CCCCC1
Canonical SMILES:
C1CCC(CC1)NC1CCCCC1.O[C@H]1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H23N.C10H17NO5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h11-13H,1-10H2;6-7,12H,4-5H2,1-3H3,(H,13,14)/t;6-,7+/m.1/s1
InChIKey:
UBQLPPZGZHZOAO-LYZYBISQSA-N

Cite this record

CBID:293572 http://www.chembase.cn/molecule-293572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid; N-cyclohexylcyclohexanamine
IUPAC Traditional name
(2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid; dicha
Synonyms
Dicyclohexylamine trans-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylate
CAS Number
21157-12-0
MDL Number
MFCD00076980
PubChem SID
180679103
PubChem CID
88803

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD32617 Please log in.
Data Source Data ID
PubChem 88803 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8219287  H Acceptors
H Donor LogD (pH = 5.5) -1.6426647 
LogD (pH = 7.4) -3.2138205  Log P 0.038354035 
Molar Refractivity 54.3773 cm3 Polarizability 21.618986 Å3
Polar Surface Area 87.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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