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

C14H21NO4 — CID 120975238

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C14H21NO4/c16-13(9-5-6-10(9)14(17)18)15-7-8-19-12-4-2-1-3-11(12)15/h9-12H,1-8H2,(H,17,18)
InChIKeyCPAXCXMBIVITFN-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.27
Rot. Bonds2

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

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid (PubChem CID 120975238) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid
PubChem CID120975238
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C14H21NO4/c16-13(9-5-6-10(9)14(17)18)15-7-8-19-12-4-2-1-3-11(12)15/h9-12H,1-8H2,(H,17,18)
InChIKeyCPAXCXMBIVITFN-UHFFFAOYSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.27
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)cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103978400
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-(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-(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-(4-methylpiperidin-2-yl)methanone
CID 114423452
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(pyrrolidin-2-yl)methanone
CID 60793290
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone
CID 71940632
(5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one
CID 126800408
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
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)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid (CID 120975238) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-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)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid?
The InChIKey is CPAXCXMBIVITFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c16-13(9-5-6-10(9)14(17)18)15-7-8-19-12-4-2-1-3-11(12)15/h9-12H,1-8H2,(H,17,18).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.27, 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)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120975238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).