3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid

C16H21NO3 — CID 18800803

IUPAC3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)C2CCCCC(=O)N2)cc1
InChIInChI=1S/C16H21NO3/c1-11-6-8-12(9-7-11)13(10-16(19)20)14-4-2-3-5-15(18)17-14/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyCRFBNPDKLFDTLX-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.61
Rot. Bonds4

About 3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid

3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid (PubChem CID 18800803) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid
PubChem CID18800803
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)C2CCCCC(=O)N2)cc1
InChIInChI=1S/C16H21NO3/c1-11-6-8-12(9-7-11)13(10-16(19)20)14-4-2-3-5-15(18)17-14/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyCRFBNPDKLFDTLX-UHFFFAOYSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methoxyphenyl)-3-(5-oxopyrrolidin-2-yl)propanoic acid
CID 23324923
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
phenyl 3-(4-methylphenyl)-3-(5-oxopyrrolidin-2-yl)propanoate
CID 54114709
(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one
CID 56839839
3-cyclopentyl-3-(4-methylphenyl)propanamide
CID 19938383
ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate
CID 70410005
(1R,5R)-1,5-dicyclopentyl-1,5-bis(4-methylphenyl)pentan-3-one
CID 97304287
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852
3-cyclohexyl-3-(4-methoxyphenyl)propanoic acid
CID 82045590
3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347449
(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
CID 139176180
(2R)-N-[(R)-(4-methylphenyl)-pyridin-2-ylmethyl]-7-oxoazepane-2-carboxamide
CID 125140399

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid?
The IUPAC name of 3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid (CID 18800803) is 3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid?
The canonical SMILES for 3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid is Cc1ccc(C(CC(=O)O)C2CCCCC(=O)N2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid?
The InChIKey is CRFBNPDKLFDTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-6-8-12(9-7-11)13(10-16(19)20)14-4-2-3-5-15(18)17-14/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid?
3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid is sourced from PubChem (CID 18800803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).