2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid

C15H17NO6 — CID 57107119

IUPAC2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid
SMILESO=C(O)CC(OC(=O)c1ccccc1NCC1CC1)C(=O)O
InChIInChI=1S/C15H17NO6/c17-13(18)7-12(14(19)20)22-15(21)10-3-1-2-4-11(10)16-8-9-5-6-9/h1-4,9,12,16H,5-8H2,(H,17,18)(H,19,20)
InChIKeyAFQNCTALPIDETQ-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.59
Rot. Bonds8

About 2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid

2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid (PubChem CID 57107119) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid
PubChem CID57107119
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid
SMILESO=C(O)CC(OC(=O)c1ccccc1NCC1CC1)C(=O)O
InChIInChI=1S/C15H17NO6/c17-13(18)7-12(14(19)20)22-15(21)10-3-1-2-4-11(10)16-8-9-5-6-9/h1-4,9,12,16H,5-8H2,(H,17,18)(H,19,20)
InChIKeyAFQNCTALPIDETQ-UHFFFAOYSA-N
XLogP1.59
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315
methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805
2-[2-(1-cyclopropylethoxycarbonyl)anilino]acetic acid
CID 23345959
1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone
CID 22769065
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
3-(2-methoxycarbonylanilino)propanoic acid
CID 15046919
[2-(cyclopropylmethylamino)-5-methylphenyl]-phenylmethanone
CID 163846803
[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
CID 526490
2-[2-(cyclopropylmethylamino)phenyl]sulfanylacetamide
CID 43722610
2-(cyclohexylmethylamino)benzenecarbothioamide
CID 43371658
1-hydroxypropyl 2-(ethylamino)benzoate
CID 174360689
2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid
CID 106137636

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid?
The IUPAC name of 2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid (CID 57107119) is 2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid.
What is the SMILES notation for 2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid?
The canonical SMILES for 2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid is O=C(O)CC(OC(=O)c1ccccc1NCC1CC1)C(=O)O.
What is the InChIKey of 2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid?
The InChIKey is AFQNCTALPIDETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c17-13(18)7-12(14(19)20)22-15(21)10-3-1-2-4-11(10)16-8-9-5-6-9/h1-4,9,12,16H,5-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid?
2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid has a molecular weight of 307.30 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethylamino)benzoyl]oxybutanedioic acid is sourced from PubChem (CID 57107119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).