cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid

C13H13BrClNO3 — CID 114093284

IUPACcis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@H]1C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H13BrClNO3/c14-10-5-4-7(6-11(10)15)16-12(17)8-2-1-3-9(8)13(18)19/h4-6,8-9H,1-3H2,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyBVLHPIIOYULYOL-BDAKNGLRSA-N
MW346.61 g/mol
LogP3.54
Rot. Bonds3

About cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid

cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114093284) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114093284
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Namecis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@H]1C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H13BrClNO3/c14-10-5-4-7(6-11(10)15)16-12(17)8-2-1-3-9(8)13(18)19/h4-6,8-9H,1-3H2,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyBVLHPIIOYULYOL-BDAKNGLRSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107618657
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
2-[(4-bromo-3-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 65436092
N-(4-bromo-3-chlorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107620593
2-[(3,5-dichlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 75115965
2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402252
2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974356
cis-(1S,2R)-2-[(2-chloro-4-pyridinyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114092714
2-[(4-chloro-3-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402776
trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 888025
2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976871

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid (CID 114093284) is cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@H]1C(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is BVLHPIIOYULYOL-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H13BrClNO3/c14-10-5-4-7(6-11(10)15)16-12(17)8-2-1-3-9(8)13(18)19/h4-6,8-9H,1-3H2,(H,16,17)(H,18,19)/t8-,9+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 346.61 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114093284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).