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

C12H20N2O5 — CID 104966101

IUPAC(2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCOC2CCCC21)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-7(15)10(11(16)17)13-12(18)14-5-6-19-9-4-2-3-8(9)14/h7-10,15H,2-6H2,1H3,(H,13,18)(H,16,17)/t7-,8?,9?,10+/m1/s1
InChIKeyRRHYACJMEGDVTA-WOOKNIGNSA-N
MW272.30 g/mol
LogP-0.22
Rot. Bonds3

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

(2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid (PubChem CID 104966101) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid
PubChem CID104966101
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCOC2CCCC21)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-7(15)10(11(16)17)13-12(18)14-5-6-19-9-4-2-3-8(9)14/h7-10,15H,2-6H2,1H3,(H,13,18)(H,16,17)/t7-,8?,9?,10+/m1/s1
InChIKeyRRHYACJMEGDVTA-WOOKNIGNSA-N
XLogP-0.22
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788616
3-Hydroxy-2-[(3-propoxypiperidine-1-carbonyl)amino]propanoic acid
CID 54989771
(2S)-3-hydroxy-2-[(3-propoxypiperidine-1-carbonyl)amino]propanoic acid
CID 54989823
2-[(3-Ethoxypiperidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 54989969
2-[(3-Ethoxypiperidine-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 54990016
(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 54990213
2-[(2-Methoxycyclopentyl)carbamoyl-methylamino]butanoic acid
CID 55033467
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-methylpropanoic acid
CID 55105226
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-cyclopropylacetic acid
CID 55107586
3-Hydroxy-2-(piperidine-1-carbonylamino)butanoic acid
CID 61182149
2-[(2,6-Dimethylmorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid
CID 61186868
3-Hydroxy-2-(morpholine-4-carbonylamino)butanoic acid
CID 61187879

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid (CID 104966101) is (2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)N1CCOC2CCCC21)C(=O)O.
What is the InChIKey of (2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid?
The InChIKey is RRHYACJMEGDVTA-WOOKNIGNSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-7(15)10(11(16)17)13-12(18)14-5-6-19-9-4-2-3-8(9)14/h7-10,15H,2-6H2,1H3,(H,13,18)(H,16,17)/t7-,8?,9?,10+/m1/s1.
What are the key properties of (2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid?
(2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid has a molecular weight of 272.30 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 104966101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).