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

C15H24N2O4 — CID 64815380

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1NC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C15H24N2O4/c18-14(19)10-4-3-5-11(10)16-15(20)17-8-9-21-13-7-2-1-6-12(13)17/h10-13H,1-9H2,(H,16,20)(H,18,19)
InChIKeyFRWPGMLXGQEERR-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.59
Rot. Bonds2

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

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid (PubChem CID 64815380) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid
PubChem CID64815380
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1NC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C15H24N2O4/c18-14(19)10-4-3-5-11(10)16-15(20)17-8-9-21-13-7-2-1-6-12(13)17/h10-13H,1-9H2,(H,16,20)(H,18,19)
InChIKeyFRWPGMLXGQEERR-UHFFFAOYSA-N
XLogP1.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-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-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid
CID 120975238
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
2-[(2-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64816386
cis-(1R,2S)-2-(azetidine-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 164662283
(2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid
CID 79010113
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]oxolane-3-carboxylic acid
CID 102727427
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxypropanoic acid
CID 66165308
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid
CID 65263657
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)cyclobutane-1-carboxylic acid
CID 80997581
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64816122

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid (CID 64815380) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)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-carbonylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1NC(=O)N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid?
The InChIKey is FRWPGMLXGQEERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c18-14(19)10-4-3-5-11(10)16-15(20)17-8-9-21-13-7-2-1-6-12(13)17/h10-13H,1-9H2,(H,16,20)(H,18,19).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)cyclopentane-1-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 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-carbonylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 64815380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).