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907606-68-2 molecular structure
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oxalic acid tert-butyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate

ChemBase ID: 287959
Molecular Formular: C14H23NO6
Molecular Mass: 301.33552
Monoisotopic Mass: 301.15253746
SMILES and InChIs

SMILES:
O=C([C@H]1NC[C@H]2[C@@H]1CCC2)OC(C)(C)C.O=C(O)C(=O)O
Canonical SMILES:
O=C([C@H]1NC[C@H]2[C@@H]1CCC2)OC(C)(C)C.OC(=O)C(=O)O
InChI:
InChI=1S/C12H21NO2.C2H2O4/c1-12(2,3)15-11(14)10-9-6-4-5-8(9)7-13-10;3-1(4)2(5)6/h8-10,13H,4-7H2,1-3H3;(H,3,4)(H,5,6)/t8-,9-,10-;/m0./s1
InChIKey:
ZCTXDLWZMFBZEV-PUBMXKGKSA-N

Cite this record

CBID:287959 http://www.chembase.cn/molecule-287959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxalic acid tert-butyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate
IUPAC Traditional name
oxalic acid tert-butyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate
Synonyms
(1S,3aR,6aS)-tert-Butyl octahydrocyclopenta[c]pyrrole-1-carboxylate oxalate
CAS Number
907606-68-2
MDL Number
MFCD22124391
PubChem SID
180673490
PubChem CID
67080120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD163640 Please log in.
Data Source Data ID
PubChem 67080120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.36102808  LogD (pH = 7.4) 1.3305646 
Log P 1.8135008  Molar Refractivity 58.381 cm3
Polarizability 23.664925 Å3 Polar Surface Area 38.33 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

INTERNET

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