oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate

C13H16ClNO4 — CID 61238863

IUPACoxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC1CCOC1
InChIInChI=1S/C13H16ClNO4/c1-17-12-5-11(15)10(14)4-9(12)13(16)19-7-8-2-3-18-6-8/h4-5,8H,2-3,6-7,15H2,1H3
InChIKeyWSHNCRBLHLXFEW-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.12
Rot. Bonds4

About oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate

oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 61238863) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID61238863
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Nameoxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC1CCOC1
InChIInChI=1S/C13H16ClNO4/c1-17-12-5-11(15)10(14)4-9(12)13(16)19-7-8-2-3-18-6-8/h4-5,8H,2-3,6-7,15H2,1H3
InChIKeyWSHNCRBLHLXFEW-UHFFFAOYSA-N
XLogP2.12
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate 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

4-amino-5-chloro-2-methoxy-N-methyl-N-(oxolan-3-ylmethyl)benzamide
CID 119814555
oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate
CID 61316191
oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543566
oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate
CID 107100831
oxolan-3-ylmethyl 3-chlorosulfonyl-4-methoxybenzoate
CID 65373557
4-amino-5-chloro-2-methoxy-N-[1-(oxan-4-yl)ethyl]benzamide
CID 119801767
3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate
CID 60733590
2-(dimethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10802184
oxan-4-ylmethyl 4-amino-3-methoxybenzoate
CID 104783939
(4-amino-5-chloro-2-methoxyphenyl)-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 119851808
(3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate
CID 64746500
(2-oxo-2-pyrrolidin-1-ylethyl) 4-amino-5-chloro-2-methoxybenzoate
CID 2371999

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate (CID 61238863) is oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC1CCOC1.
What is the InChIKey of oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is WSHNCRBLHLXFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-17-12-5-11(15)10(14)4-9(12)13(16)19-7-8-2-3-18-6-8/h4-5,8H,2-3,6-7,15H2,1H3.
What are the key properties of oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate?
oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 285.73 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 61238863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).