2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid

C15H23NO4 — CID 103978400

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C15H23NO4/c17-14(10-4-3-5-11(10)15(18)19)16-8-9-20-13-7-2-1-6-12(13)16/h10-13H,1-9H2,(H,18,19)
InChIKeyCKFLYJYBVNRAAQ-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.66
Rot. Bonds2

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 103978400) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID103978400
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C15H23NO4/c17-14(10-4-3-5-11(10)15(18)19)16-8-9-20-13-7-2-1-6-12(13)16/h10-13H,1-9H2,(H,18,19)
InChIKeyCKFLYJYBVNRAAQ-UHFFFAOYSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic 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

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid
CID 120975238
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid
CID 64815380
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 99782883
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyloxolan-2-yl)methanone
CID 71916803
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)cyclobutane-1-carboxylic acid
CID 80997581
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(pyrrolidin-2-yl)methanone
CID 60793290
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methylcyclohexyl)methanone
CID 62781927
(5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one
CID 126800408
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone
CID 71940632
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(piperidin-1-yl)methanone
CID 115589152
N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 71684011

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid (CID 103978400) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1C(=O)N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is CKFLYJYBVNRAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c17-14(10-4-3-5-11(10)15(18)19)16-8-9-20-13-7-2-1-6-12(13)16/h10-13H,1-9H2,(H,18,19).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103978400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).