5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid

C13H15N3O5 — CID 43176699

IUPAC5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
SMILESNC(=O)C1CCCN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)C1
InChIInChI=1S/C13H15N3O5/c14-12(17)8-2-1-5-15(7-8)9-3-4-11(16(20)21)10(6-9)13(18)19/h3-4,6,8H,1-2,5,7H2,(H2,14,17)(H,18,19)
InChIKeyUJGLJKUGLFQJSG-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.99
Rot. Bonds4

About 5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid

5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid (PubChem CID 43176699) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
PubChem CID43176699
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
SMILESNC(=O)C1CCCN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)C1
InChIInChI=1S/C13H15N3O5/c14-12(17)8-2-1-5-15(7-8)9-3-4-11(16(20)21)10(6-9)13(18)19/h3-4,6,8H,1-2,5,7H2,(H2,14,17)(H,18,19)
InChIKeyUJGLJKUGLFQJSG-UHFFFAOYSA-N
XLogP0.99
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048607
(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 26597625
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 62062751
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate
CID 7062297
1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
CID 43505870
1-(2-formyl-4-nitrophenyl)piperidine-3-carboxamide
CID 43083193
1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 117008299
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
1-(3-bromo-4-cyanophenyl)piperidine-3-carboxamide
CID 107275706

Frequently Asked Questions

What is the IUPAC name of 5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid (CID 43176699) is 5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid is NC(=O)C1CCCN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)C1.
What is the InChIKey of 5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid?
The InChIKey is UJGLJKUGLFQJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c14-12(17)8-2-1-5-15(7-8)9-3-4-11(16(20)21)10(6-9)13(18)19/h3-4,6,8H,1-2,5,7H2,(H2,14,17)(H,18,19).
What are the key properties of 5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid?
5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid has a molecular weight of 293.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 43176699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).