1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid

C16H21NO3 — CID 62987535

IUPAC1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESCC(CCNC(=O)C1(C(=O)O)CCC1)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-12(13-6-3-2-4-7-13)8-11-17-14(18)16(15(19)20)9-5-10-16/h2-4,6-7,12H,5,8-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyFOBRXDAYFBZIPH-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.55
Rot. Bonds6

About 1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid

1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 62987535) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID62987535
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESCC(CCNC(=O)C1(C(=O)O)CCC1)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-12(13-6-3-2-4-7-13)8-11-17-14(18)16(15(19)20)9-5-10-16/h2-4,6-7,12H,5,8-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyFOBRXDAYFBZIPH-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(3-phenylbutyl)cyclopropane-1-carboxamide
CID 65464091
1-cyano-N-(3-phenylbutyl)cyclohexane-1-carboxamide
CID 62404207
4-ethyl-N-(3-phenylbutyl)piperidine-4-carboxamide
CID 63129508
1-(3-methylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62096934
N-(3-phenylbutyl)benzamide
CID 62403316
2-(cyclopropylmethylamino)-N-(3-phenylbutyl)acetamide
CID 55152746
1-(2-phenylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 75500959
N-(3-phenylbutyl)oxolane-2-carboxamide
CID 110357557
N-[2-[[(3S)-3-phenylbutyl]carbamoylamino]ethyl]acetamide
CID 125145755
1-[2-(4-propan-2-yloxyanilino)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 166275715
1-butyl-3-(3-phenylbutyl)urea
CID 115600283
1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62314860

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid (CID 62987535) is 1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid is CC(CCNC(=O)C1(C(=O)O)CCC1)c1ccccc1.
What is the InChIKey of 1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is FOBRXDAYFBZIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(13-6-3-2-4-7-13)8-11-17-14(18)16(15(19)20)9-5-10-16/h2-4,6-7,12H,5,8-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid?
1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylbutylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62987535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).