2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid

C13H17N3O4 — CID 175243107

IUPAC2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(N)c(NCC2CCN2C(=O)O)c1
InChIInChI=1S/C13H17N3O4/c1-20-12(17)8-2-3-10(14)11(6-8)15-7-9-4-5-16(9)13(18)19/h2-3,6,9,15H,4-5,7,14H2,1H3,(H,18,19)
InChIKeyDDUWSFXQWCRMGZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.22
Rot. Bonds4

About 2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid

2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid (PubChem CID 175243107) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid
PubChem CID175243107
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(N)c(NCC2CCN2C(=O)O)c1
InChIInChI=1S/C13H17N3O4/c1-20-12(17)8-2-3-10(14)11(6-8)15-7-9-4-5-16(9)13(18)19/h2-3,6,9,15H,4-5,7,14H2,1H3,(H,18,19)
InChIKeyDDUWSFXQWCRMGZ-UHFFFAOYSA-N
XLogP1.22
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
methyl 4-amino-3-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 114943924
4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid
CID 82784863
4-amino-3-[(1-ethylpiperidin-4-yl)methylamino]-N-methylbenzamide
CID 63357311
4-amino-3-(cyclohexylmethylamino)benzoic acid
CID 82785208
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
methyl 4-amino-3-(piperidin-1-ylamino)benzoate
CID 83023232
4-amino-3-(cyclobutylmethylamino)-N-methylbenzamide
CID 63357593
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
(2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid
CID 69052821
methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate
CID 169160430

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid?
The IUPAC name of 2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid (CID 175243107) is 2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid?
The canonical SMILES for 2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid is COC(=O)c1ccc(N)c(NCC2CCN2C(=O)O)c1.
What is the InChIKey of 2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid?
The InChIKey is DDUWSFXQWCRMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-12(17)8-2-3-10(14)11(6-8)15-7-9-4-5-16(9)13(18)19/h2-3,6,9,15H,4-5,7,14H2,1H3,(H,18,19).
What are the key properties of 2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid?
2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175243107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).