2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid

C16H21NO4 — CID 81300541

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(N2CCOC3CCCCC32)c1
InChIInChI=1S/C16H21NO4/c1-20-11-6-7-12(16(18)19)14(10-11)17-8-9-21-15-5-3-2-4-13(15)17/h6-7,10,13,15H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyILIRLVITGZGPES-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.54
Rot. Bonds3

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid (PubChem CID 81300541) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid
PubChem CID81300541
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(N2CCOC3CCCCC32)c1
InChIInChI=1S/C16H21NO4/c1-20-11-6-7-12(16(18)19)14(10-11)17-8-9-21-15-5-3-2-4-13(15)17/h6-7,10,13,15H,2-5,8-9H2,1H3,(H,18,19)
InChIKeyILIRLVITGZGPES-UHFFFAOYSA-N
XLogP2.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid (CID 81300541) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(N2CCOC3CCCCC32)c1.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid?
The InChIKey is ILIRLVITGZGPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-11-6-7-12(16(18)19)14(10-11)17-8-9-21-15-5-3-2-4-13(15)17/h6-7,10,13,15H,2-5,8-9H2,1H3,(H,18,19).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid is sourced from PubChem (CID 81300541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).