2-(phenylmethoxycarbamoyl)heptanoic acid

C15H21NO4 — CID 87592184

IUPAC2-(phenylmethoxycarbamoyl)heptanoic acid
SMILESCCCCCC(C(=O)O)C(=O)NOCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-2-3-5-10-13(15(18)19)14(17)16-20-11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyGBLPHCLIQZIRJF-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.52
Rot. Bonds9

About 2-(phenylmethoxycarbamoyl)heptanoic acid

2-(phenylmethoxycarbamoyl)heptanoic acid (PubChem CID 87592184) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(phenylmethoxycarbamoyl)heptanoic acid.

Molecular Properties

Compound Name2-(phenylmethoxycarbamoyl)heptanoic acid
PubChem CID87592184
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-(phenylmethoxycarbamoyl)heptanoic acid
SMILESCCCCCC(C(=O)O)C(=O)NOCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-2-3-5-10-13(15(18)19)14(17)16-20-11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyGBLPHCLIQZIRJF-UHFFFAOYSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
ethyl 4-methyl-2-(phenylmethoxycarbamoyl)pentanoate
CID 10402138
N-phenylmethoxyhexanamide
CID 60717350
2-hydroxy-5-methyl-N-phenylmethoxyhexanamide
CID 174417075
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
benzyl 2-decyldodecanoate
CID 129279401
5-amino-2-methyl-N-phenylmethoxypentanamide
CID 104685201
2-(4-hydroxy-3-methoxyphenyl)-N-phenylmethoxynonanamide
CID 123770580
2-amino-4-phenyl-N-phenylmethoxybutanamide
CID 76637297
benzyl 2-hydroxydecanoate
CID 139390218
2-amino-3-methyl-N-phenylmethoxypentanamide
CID 64974779
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbamoyl)heptanoic acid?
The IUPAC name of 2-(phenylmethoxycarbamoyl)heptanoic acid (CID 87592184) is 2-(phenylmethoxycarbamoyl)heptanoic acid.
What is the SMILES notation for 2-(phenylmethoxycarbamoyl)heptanoic acid?
The canonical SMILES for 2-(phenylmethoxycarbamoyl)heptanoic acid is CCCCCC(C(=O)O)C(=O)NOCc1ccccc1.
What is the InChIKey of 2-(phenylmethoxycarbamoyl)heptanoic acid?
The InChIKey is GBLPHCLIQZIRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-3-5-10-13(15(18)19)14(17)16-20-11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(phenylmethoxycarbamoyl)heptanoic acid?
2-(phenylmethoxycarbamoyl)heptanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbamoyl)heptanoic acid is sourced from PubChem (CID 87592184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).