2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid

C14H19N3O3 — CID 104824237

IUPAC2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
SMILESNC(=O)C1CCCN(Cc2cccc(N)c2C(=O)O)C1
InChIInChI=1S/C14H19N3O3/c15-11-5-1-3-9(12(11)14(19)20)7-17-6-2-4-10(8-17)13(16)18/h1,3,5,10H,2,4,6-8,15H2,(H2,16,18)(H,19,20)
InChIKeyVJYGMAOLCHSUDI-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.66
Rot. Bonds4

About 2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid

2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid (PubChem CID 104824237) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
PubChem CID104824237
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
SMILESNC(=O)C1CCCN(Cc2cccc(N)c2C(=O)O)C1
InChIInChI=1S/C14H19N3O3/c15-11-5-1-3-9(12(11)14(19)20)7-17-6-2-4-10(8-17)13(16)18/h1,3,5,10H,2,4,6-8,15H2,(H2,16,18)(H,19,20)
InChIKeyVJYGMAOLCHSUDI-UHFFFAOYSA-N
XLogP0.66
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 43473268
2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824671
2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid
CID 104824515
(3S)-1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 26458106
(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 6962119
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-6-aminobenzoic acid
CID 104824795
1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770544
1-[(2-amino-6-chlorophenyl)methyl]piperidine-3-carboxamide
CID 63745227
1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide
CID 24701330
1-[(2-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 66899395
2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824862
1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide
CID 114380375

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid (CID 104824237) is 2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid is NC(=O)C1CCCN(Cc2cccc(N)c2C(=O)O)C1.
What is the InChIKey of 2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid?
The InChIKey is VJYGMAOLCHSUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-11-5-1-3-9(12(11)14(19)20)7-17-6-2-4-10(8-17)13(16)18/h1,3,5,10H,2,4,6-8,15H2,(H2,16,18)(H,19,20).
What are the key properties of 2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid?
2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 104824237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).