(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid

C13H13ClN2O5 — CID 81120476

IUPAC(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H13ClN2O5/c14-9-4-1-5-10(16(20)21)11(9)12(17)15-6-2-3-8(7-15)13(18)19/h1,4-5,8H,2-3,6-7H2,(H,18,19)/t8-/m0/s1
InChIKeyMIWLBARPUWXBKW-QMMMGPOBSA-N
MW312.71 g/mol
LogP2.18
Rot. Bonds3

About (3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid

(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid (PubChem CID 81120476) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is (3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
PubChem CID81120476
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H13ClN2O5/c14-9-4-1-5-10(16(20)21)11(9)12(17)15-6-2-3-8(7-15)13(18)19/h1,4-5,8H,2-3,6-7H2,(H,18,19)/t8-/m0/s1
InChIKeyMIWLBARPUWXBKW-QMMMGPOBSA-N
XLogP2.18
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.18
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

(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(2-chloro-6-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 63658972
(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300102
(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 102962282
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 114801490
(3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 103576019
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 80677438
2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681254
2-chloro-6-nitrobenzoic acid
CID 170923318
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid (CID 81120476) is (3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])C1.
What is the InChIKey of (3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid?
The InChIKey is MIWLBARPUWXBKW-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c14-9-4-1-5-10(16(20)21)11(9)12(17)15-6-2-3-8(7-15)13(18)19/h1,4-5,8H,2-3,6-7H2,(H,18,19)/t8-/m0/s1.
What are the key properties of (3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid has a molecular weight of 312.71 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81120476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).