(2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid

C13H22N2O4 — CID 79010113

IUPAC(2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N1CCOC2CCCC21)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-8(2)11(12(16)17)14-13(18)15-6-7-19-10-5-3-4-9(10)15/h8-11H,3-7H2,1-2H3,(H,14,18)(H,16,17)/t9?,10?,11-/m1/s1
InChIKeyFPEFGEWXQHXHLI-VQXHTEKXSA-N
MW270.33 g/mol
LogP1.06
Rot. Bonds3

About (2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid

(2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid (PubChem CID 79010113) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid
PubChem CID79010113
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N1CCOC2CCCC21)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-8(2)11(12(16)17)14-13(18)15-6-7-19-10-5-3-4-9(10)15/h8-11H,3-7H2,1-2H3,(H,14,18)(H,16,17)/t9?,10?,11-/m1/s1
InChIKeyFPEFGEWXQHXHLI-VQXHTEKXSA-N
XLogP1.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid with MolForge

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Related Compounds

(2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid
CID 104966101
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid
CID 78974785
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid
CID 107566655
N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide
CID 115590645
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-sulfanylpropan-1-one
CID 107026890
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid
CID 115285427
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
(2R)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 79010361
(4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 125141016
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid (CID 79010113) is (2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)N1CCOC2CCCC21)C(=O)O.
What is the InChIKey of (2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid?
The InChIKey is FPEFGEWXQHXHLI-VQXHTEKXSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-8(2)11(12(16)17)14-13(18)15-6-7-19-10-5-3-4-9(10)15/h8-11H,3-7H2,1-2H3,(H,14,18)(H,16,17)/t9?,10?,11-/m1/s1.
What are the key properties of (2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid?
(2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid has a molecular weight of 270.33 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 79010113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).