cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid

C13H13BrClNO3 — CID 120676317

IUPACcis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1cccc(Br)c1Cl
InChIInChI=1S/C13H13BrClNO3/c14-10-3-1-2-9(11(10)15)12(17)16-8-5-4-7(6-8)13(18)19/h1-3,7-8H,4-6H2,(H,16,17)(H,18,19)/t7-,8+/m0/s1
InChIKeyQZNUDZVOKLNLCZ-JGVFFNPUSA-N
MW346.61 g/mol
LogP3.09
Rot. Bonds3

About cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120676317) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120676317
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Namecis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1cccc(Br)c1Cl
InChIInChI=1S/C13H13BrClNO3/c14-10-3-1-2-9(11(10)15)12(17)16-8-5-4-7(6-8)13(18)19/h1-3,7-8H,4-6H2,(H,16,17)(H,18,19)/t7-,8+/m0/s1
InChIKeyQZNUDZVOKLNLCZ-JGVFFNPUSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,3R)-3-[(2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318284
3-[(3-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 81267596
3-bromo-2-chloro-N-(4-methylcycloheptyl)benzamide
CID 114100333
3-[(2-aminobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032352
3-bromo-2-chloro-N-(2-methylcyclopropyl)benzamide
CID 103989531
3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 81454437
cis-(1S,3R)-3-[(4-bromo-1H-indole-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120676344
cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675321
3-bromo-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 103980277
3-[(2-hydroxy-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032729
cis-(1R,3S)-3-[(3-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320533
cis-(1R,3S)-3-[(5-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321337

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid (CID 120676317) is cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid is O=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1cccc(Br)c1Cl.
What is the InChIKey of cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is QZNUDZVOKLNLCZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H13BrClNO3/c14-10-3-1-2-9(11(10)15)12(17)16-8-5-4-7(6-8)13(18)19/h1-3,7-8H,4-6H2,(H,16,17)(H,18,19)/t7-,8+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 346.61 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120676317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).