methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate

C12H14N2O4 — CID 82351441

IUPACmethyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate
SMILESCOC(=O)CC(N)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14N2O4/c1-17-11(15)6-8(13)4-7-2-3-9-10(5-7)18-12(16)14-9/h2-3,5,8H,4,6,13H2,1H3,(H,14,16)
InChIKeyGJKMBXJYYRUSLO-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.55
Rot. Bonds4

About methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate

methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate (PubChem CID 82351441) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate
PubChem CID82351441
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate
SMILESCOC(=O)CC(N)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14N2O4/c1-17-11(15)6-8(13)4-7-2-3-9-10(5-7)18-12(16)14-9/h2-3,5,8H,4,6,13H2,1H3,(H,14,16)
InChIKeyGJKMBXJYYRUSLO-UHFFFAOYSA-N
XLogP0.55
TPSA98.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate 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

2-amino-N'-methyl-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanehydrazide
CID 116849572
methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate
CID 115174350
methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 70879837
6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
CID 116931128
3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786464
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
2-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110792023
methyl 3-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoate
CID 82351473
2-hydroxy-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 115140966
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
CID 110662078

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate?
The IUPAC name of methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate (CID 82351441) is methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate.
What is the SMILES notation for methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate?
The canonical SMILES for methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate is COC(=O)CC(N)Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate?
The InChIKey is GJKMBXJYYRUSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-17-11(15)6-8(13)4-7-2-3-9-10(5-7)18-12(16)14-9/h2-3,5,8H,4,6,13H2,1H3,(H,14,16).
What are the key properties of methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate?
methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate has a molecular weight of 250.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate is sourced from PubChem (CID 82351441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).