3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid

C13H17N3O3 — CID 54888911

IUPAC3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid
SMILESNC(=O)C1CCCN(c2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C13H17N3O3/c14-10-6-8(13(18)19)3-4-11(10)16-5-1-2-9(7-16)12(15)17/h3-4,6,9H,1-2,5,7,14H2,(H2,15,17)(H,18,19)
InChIKeyYZSQBSIZIZXJDB-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.67
Rot. Bonds3

About 3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid

3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid (PubChem CID 54888911) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid
PubChem CID54888911
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid
SMILESNC(=O)C1CCCN(c2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C13H17N3O3/c14-10-6-8(13(18)19)3-4-11(10)16-5-1-2-9(7-16)12(15)17/h3-4,6,9H,1-2,5,7,14H2,(H2,15,17)(H,18,19)
InChIKeyYZSQBSIZIZXJDB-UHFFFAOYSA-N
XLogP0.67
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.67
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

1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 16784735
1-(2-amino-5-bromophenyl)piperidine-3-carboxamide
CID 65341597
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789
1-(4-amino-2-fluorophenyl)piperidine-3-carboxamide
CID 43123574
3-amino-4-(3-methylazetidin-1-yl)benzoic acid
CID 79688779
4-amino-3-(3-hydroxypiperidin-1-yl)benzoic acid
CID 82785315
1-(2-amino-4-chloro-5-fluorophenyl)piperidine-3-carboxamide
CID 66077177
3-amino-N-cyclopropyl-4-pyrrolidin-1-ylbenzamide
CID 100632231
1-(2-amino-5-cyanophenyl)piperidine-3-carboxamide
CID 104711327
1-(2-cyano-4-methylphenyl)piperidine-3-carboxamide
CID 107926802
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid
CID 81108525
1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carboxamide
CID 106747103

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid (CID 54888911) is 3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid is NC(=O)C1CCCN(c2ccc(C(=O)O)cc2N)C1.
What is the InChIKey of 3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid?
The InChIKey is YZSQBSIZIZXJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-10-6-8(13(18)19)3-4-11(10)16-5-1-2-9(7-16)12(15)17/h3-4,6,9H,1-2,5,7,14H2,(H2,15,17)(H,18,19).
What are the key properties of 3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid?
3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 54888911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).