2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid

C15H24N2O4 — CID 79842474

IUPAC2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)N2CCOC3CCCCC32)CCC1
InChIInChI=1S/C15H24N2O4/c18-13(19)10-15(6-3-7-15)16-14(20)17-8-9-21-12-5-2-1-4-11(12)17/h11-12H,1-10H2,(H,16,20)(H,18,19)
InChIKeyCRXPCUCRCQLEEH-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.74
Rot. Bonds3

About 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid

2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid (PubChem CID 79842474) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid
PubChem CID79842474
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)N2CCOC3CCCCC32)CCC1
InChIInChI=1S/C15H24N2O4/c18-13(19)10-15(6-3-7-15)16-14(20)17-8-9-21-12-5-2-1-4-11(12)17/h11-12H,1-10H2,(H,16,20)(H,18,19)
InChIKeyCRXPCUCRCQLEEH-UHFFFAOYSA-N
XLogP1.74
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid with MolForge

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Related Compounds

2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid
CID 103197284
2-[1-[[2-(2-hydroxyethyl)piperidine-1-carbonyl]amino]cyclobutyl]acetic acid
CID 79846736
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxypropanoic acid
CID 66165308
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(1-aminocyclohexyl)ethanone
CID 64677938
N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid
CID 78974785
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002624
2-[1-[(2-cyanomorpholine-4-carbonyl)amino]cyclobutyl]acetic acid
CID 79851632
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid
CID 64815380
3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid
CID 81066248
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid
CID 79801133
(2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid
CID 107839348

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid (CID 79842474) is 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)N2CCOC3CCCCC32)CCC1.
What is the InChIKey of 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid?
The InChIKey is CRXPCUCRCQLEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c18-13(19)10-15(6-3-7-15)16-14(20)17-8-9-21-12-5-2-1-4-11(12)17/h11-12H,1-10H2,(H,16,20)(H,18,19).
What are the key properties of 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid?
2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid has a molecular weight of 296.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclobutyl]acetic acid is sourced from PubChem (CID 79842474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).