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

C13H13BrN2O5 — CID 106321375

IUPACcis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN2O5/c14-10-4-2-7(6-11(10)16(20)21)12(17)15-9-3-1-8(5-9)13(18)19/h2,4,6,8-9H,1,3,5H2,(H,15,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyWFZRSJQSLRDLBA-BDAKNGLRSA-N
MW357.16 g/mol
LogP2.34
Rot. Bonds4

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

cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 106321375) has the molecular formula C13H13BrN2O5 and a molecular weight of 357.16 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID106321375
Molecular FormulaC13H13BrN2O5
Molecular Weight357.16 g/mol
Exact Mass356.00
IUPAC Namecis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN2O5/c14-10-4-2-7(6-11(10)16(20)21)12(17)15-9-3-1-8(5-9)13(18)19/h2,4,6,8-9H,1,3,5H2,(H,15,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyWFZRSJQSLRDLBA-BDAKNGLRSA-N
XLogP2.34
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 43215199
cis-(1R,3S)-3-[(4-ethoxy-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678076
4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 43215624
cis-(1R,3S)-3-[(4-amino-3-bromobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106322664
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide
CID 64669403
4-amino-N-(3-methylcyclopentyl)-3-nitrobenzamide
CID 114540566
cis-(1R,3S)-3-[(3,5-dibromobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320556
cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321098
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
4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
CID 62407561

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid (CID 106321375) is cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid is O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is WFZRSJQSLRDLBA-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H13BrN2O5/c14-10-4-2-7(6-11(10)16(20)21)12(17)15-9-3-1-8(5-9)13(18)19/h2,4,6,8-9H,1,3,5H2,(H,15,17)(H,18,19)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 357.16 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106321375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).