1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid

C15H16BrNO3 — CID 167851704

IUPAC1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid
SMILESC[C@@H](NC(=O)C1(C(=O)O)CC=CC1)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrNO3/c1-10(11-4-6-12(16)7-5-11)17-13(18)15(14(19)20)8-2-3-9-15/h2-7,10H,8-9H2,1H3,(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyPBQVJNBJBIXJCZ-SNVBAGLBSA-N
MW338.20 g/mol
LogP3.05
Rot. Bonds4

About 1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid

1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 167851704) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid
PubChem CID167851704
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid
SMILESC[C@@H](NC(=O)C1(C(=O)O)CC=CC1)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrNO3/c1-10(11-4-6-12(16)7-5-11)17-13(18)15(14(19)20)8-2-3-9-15/h2-7,10H,8-9H2,1H3,(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyPBQVJNBJBIXJCZ-SNVBAGLBSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]cyclopent-3-ene-1-carboxylic acid
CID 146135969
1-amino-N-[(1S)-1-(4-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 81359922
1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095918
N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide
CID 54457761
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663
1-[(1R)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 58762667
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
(1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93035492
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]propanamide
CID 81359524
2-amino-N-[1-(4-bromophenyl)ethyl]propanamide
CID 60718990
(2R)-2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 81359677
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3,3-dimethylbutanamide
CID 103930283

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid (CID 167851704) is 1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid is C[C@@H](NC(=O)C1(C(=O)O)CC=CC1)c1ccc(Br)cc1.
What is the InChIKey of 1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is PBQVJNBJBIXJCZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-10(11-4-6-12(16)7-5-11)17-13(18)15(14(19)20)8-2-3-9-15/h2-7,10H,8-9H2,1H3,(H,17,18)(H,19,20)/t10-/m1/s1.
What are the key properties of 1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid?
1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 338.20 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 167851704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).