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372144-03-1 molecular structure
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3-{[(tert-butoxy)carbonyl]amino}-3-(piperidin-4-yl)propanoic acid

ChemBase ID: 813389
Molecular Formular: C13H24N2O4
Molecular Mass: 272.34066
Monoisotopic Mass: 272.17360726
SMILES and InChIs

SMILES:
C(=O)(CC(C1CCNCC1)NC(=O)OC(C)(C)C)O
Canonical SMILES:
O=C(OC(C)(C)C)NC(C1CCNCC1)CC(=O)O
InChI:
InChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15-10(8-11(16)17)9-4-6-14-7-5-9/h9-10,14H,4-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKey:
RZBQGLZGJNCPPV-UHFFFAOYSA-N

Cite this record

CBID:813389 http://www.chembase.cn/molecule-813389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(tert-butoxy)carbonyl]amino}-3-(piperidin-4-yl)propanoic acid
IUPAC Traditional name
3-[(tert-butoxycarbonyl)amino]-3-(piperidin-4-yl)propanoic acid
Synonyms
3-TERT-BUTOXYCARBONYLAMINO-3-PIPERIDIN-4-YL-PROPIONIC ACID
CAS Number
372144-03-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34872 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34872 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3202133  H Acceptors
H Donor LogD (pH = 5.5) -1.7484599 
LogD (pH = 7.4) -1.7266735  Log P -1.7265947 
Molar Refractivity 70.2204 cm3 Polarizability 27.940956 Å3
Polar Surface Area 87.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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