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

C13H13BrClNO3 — CID 120675321

IUPACcis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H13BrClNO3/c14-8-2-4-10(11(15)6-8)12(17)16-9-3-1-7(5-9)13(18)19/h2,4,6-7,9H,1,3,5H2,(H,16,17)(H,18,19)/t7-,9+/m0/s1
InChIKeyVIKACDMUYUBHMG-IONNQARKSA-N
MW346.61 g/mol
LogP3.09
Rot. Bonds3

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

cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120675321) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120675321
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Namecis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H13BrClNO3/c14-8-2-4-10(11(15)6-8)12(17)16-9-3-1-7(5-9)13(18)19/h2,4,6-7,9H,1,3,5H2,(H,16,17)(H,18,19)/t7-,9+/m0/s1
InChIKeyVIKACDMUYUBHMG-IONNQARKSA-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
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-bromo-2-chlorobenzamide;hydrochloride
CID 119459232
4-bromo-2-chloro-N-[3-(chloromethyl)cyclohexyl]benzamide
CID 112752852
3-[(4-chloro-2-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66031335
cis-(1S,3R)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675929
cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676317
cis-(1R,3S)-3-[(5-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321337
3-[(5-bromo-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107729349
4-[(5-bromo-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 60808546
3-[(3-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 81267596
cis-(1R,3S)-3-[(3,5-dibromobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320556
cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675398

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid (CID 120675321) is cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid is O=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1ccc(Br)cc1Cl.
What is the InChIKey of cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is VIKACDMUYUBHMG-IONNQARKSA-N. The full InChI is InChI=1S/C13H13BrClNO3/c14-8-2-4-10(11(15)6-8)12(17)16-9-3-1-7(5-9)13(18)19/h2,4,6-7,9H,1,3,5H2,(H,16,17)(H,18,19)/t7-,9+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(4-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-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).