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

C13H15BrN2O3 — CID 106322664

IUPACcis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESNc1ccc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1Br
InChIInChI=1S/C13H15BrN2O3/c14-10-6-7(2-4-11(10)15)12(17)16-9-3-1-8(5-9)13(18)19/h2,4,6,8-9H,1,3,5,15H2,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyXQNRBVCJWSVSIR-BDAKNGLRSA-N
MW327.18 g/mol
LogP2.01
Rot. Bonds3

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

cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 106322664) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID106322664
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Namecis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESNc1ccc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1Br
InChIInChI=1S/C13H15BrN2O3/c14-10-6-7(2-4-11(10)15)12(17)16-9-3-1-8(5-9)13(18)19/h2,4,6,8-9H,1,3,5,15H2,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyXQNRBVCJWSVSIR-BDAKNGLRSA-N
XLogP2.01
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321375
cis-(1R,3S)-3-[(3,5-dibromobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320556
cis-(1R,3S)-3-[(3-carbamoylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320083
3-[(2-aminobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032352
3-[(3-bromo-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044376
3-[(3-fluoro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032533
cis-(1R,3S)-3-[(3-hydroxy-4-iodobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321411
3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63042958
cis-(1R,3S)-3-[(3-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320931
cis-(1R,3S)-3-[(4-fluoro-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318365
cis-(1R,3S)-3-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106322796
4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 107221679

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid (CID 106322664) is cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid is Nc1ccc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1Br.
What is the InChIKey of cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is XQNRBVCJWSVSIR-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-10-6-7(2-4-11(10)15)12(17)16-9-3-1-8(5-9)13(18)19/h2,4,6,8-9H,1,3,5,15H2,(H,16,17)(H,18,19)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106322664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).