3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid

C18H23N3O6 — CID 119183245

IUPAC3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid
SMILESCC(C)C(=O)NCC1CCCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H23N3O6/c1-11(2)16(22)19-9-12-4-3-5-20(10-12)17(23)13-6-14(18(24)25)8-15(7-13)21(26)27/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,19,22)(H,24,25)
InChIKeyNCJMXVCUKXKZSS-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.92
Rot. Bonds6

About 3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid

3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid (PubChem CID 119183245) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid
PubChem CID119183245
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid
SMILESCC(C)C(=O)NCC1CCCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H23N3O6/c1-11(2)16(22)19-9-12-4-3-5-20(10-12)17(23)13-6-14(18(24)25)8-15(7-13)21(26)27/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,19,22)(H,24,25)
InChIKeyNCJMXVCUKXKZSS-UHFFFAOYSA-N
XLogP1.92
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.92
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

3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid
CID 120550849
3-[3-(methoxymethyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119184809
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81464037
5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 120515700
5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119183250
N-[[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 97011282
N-[[(3S)-1-(3-ethoxybenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95151002
3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid
CID 155962765
N-[[(3R)-1-(2,6-difluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95297629
N-[[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95320812
(5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63240649
3-[(2-methylpropanoylamino)methyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 71840428

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid (CID 119183245) is 3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid is CC(C)C(=O)NCC1CCCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid?
The InChIKey is NCJMXVCUKXKZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-11(2)16(22)19-9-12-4-3-5-20(10-12)17(23)13-6-14(18(24)25)8-15(7-13)21(26)27/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,19,22)(H,24,25).
What are the key properties of 3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid?
3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid has a molecular weight of 377.40 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid is sourced from PubChem (CID 119183245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).