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21241-42-9 molecular structure
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3-(adamantan-1-ylformamido)propanoic acid

ChemBase ID: 242209
Molecular Formular: C14H21NO3
Molecular Mass: 251.32144
Monoisotopic Mass: 251.15214354
SMILES and InChIs

SMILES:
C12(C(=O)NCCC(=O)O)CC3CC(C2)CC(C1)C3
Canonical SMILES:
O=C(C12CC3CC(C2)CC(C1)C3)NCCC(=O)O
InChI:
InChI=1S/C14H21NO3/c16-12(17)1-2-15-13(18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,15,18)(H,16,17)
InChIKey:
UARMCZINRRNOQP-UHFFFAOYSA-N

Cite this record

CBID:242209 http://www.chembase.cn/molecule-242209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(adamantan-1-ylformamido)propanoic acid
IUPAC Traditional name
3-(adamantan-1-ylformamido)propanoic acid
Synonyms
3-[(1-adamantylcarbonyl)amino]propanoic acid
CAS Number
21241-42-9
MDL Number
MFCD06371359
PubChem SID
164298119
PubChem CID
2456580

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11560 external link Add to cart Please log in.
Data Source Data ID
PubChem 2456580 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.571101  H Acceptors
H Donor LogD (pH = 5.5) 0.5352012 
LogD (pH = 7.4) -1.2392321  Log P 1.5115058 
Molar Refractivity 65.8912 cm3 Polarizability 26.083776 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
185 - 187°C expand Show data source
Hydrophobicity(logP)
1.676 expand Show data source
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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