(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid

C13H13BrN2O5 — CID 81128052

IUPAC(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C13H13BrN2O5/c14-11-4-3-9(16(20)21)6-10(11)12(17)15-5-1-2-8(7-15)13(18)19/h3-4,6,8H,1-2,5,7H2,(H,18,19)/t8-/m1/s1
InChIKeyKDIHMCZFUGCFGP-MRVPVSSYSA-N
MW357.16 g/mol
LogP2.29
Rot. Bonds3

About (3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid

(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid (PubChem CID 81128052) has the molecular formula C13H13BrN2O5 and a molecular weight of 357.16 g/mol. Its IUPAC name is (3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
PubChem CID81128052
Molecular FormulaC13H13BrN2O5
Molecular Weight357.16 g/mol
Exact Mass356.00
IUPAC Name(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C13H13BrN2O5/c14-11-4-3-9(16(20)21)6-10(11)12(17)15-5-1-2-8(7-15)13(18)19/h3-4,6,8H,1-2,5,7H2,(H,18,19)/t8-/m1/s1
InChIKeyKDIHMCZFUGCFGP-MRVPVSSYSA-N
XLogP2.29
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 52.29
H-Bond Donors ≤ 51
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

1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 120512682
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113253892
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349870
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 114960224
(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 80660382
(3R)-1-(2-bromo-5-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 124677279
1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775325
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 115312066

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid (CID 81128052) is (3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1.
What is the InChIKey of (3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid?
The InChIKey is KDIHMCZFUGCFGP-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13BrN2O5/c14-11-4-3-9(16(20)21)6-10(11)12(17)15-5-1-2-8(7-15)13(18)19/h3-4,6,8H,1-2,5,7H2,(H,18,19)/t8-/m1/s1.
What are the key properties of (3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid?
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid has a molecular weight of 357.16 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81128052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).