2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid

C9H14N2O4 — CID 154461945

IUPAC2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid
SMILESC[C@@H]1NCC2OC[C@H](CC(=O)O)N2C1=O
InChIInChI=1S/C9H14N2O4/c1-5-9(14)11-6(2-8(12)13)4-15-7(11)3-10-5/h5-7,10H,2-4H2,1H3,(H,12,13)/t5-,6-,7?/m0/s1
InChIKeyYYPRGCQKTRSKKH-WABBHOIFSA-N
MW214.22 g/mol
LogP-0.99
Rot. Bonds2

About 2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid

2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid (PubChem CID 154461945) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid
PubChem CID154461945
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid
SMILESC[C@@H]1NCC2OC[C@H](CC(=O)O)N2C1=O
InChIInChI=1S/C9H14N2O4/c1-5-9(14)11-6(2-8(12)13)4-15-7(11)3-10-5/h5-7,10H,2-4H2,1H3,(H,12,13)/t5-,6-,7?/m0/s1
InChIKeyYYPRGCQKTRSKKH-WABBHOIFSA-N
XLogP-0.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid with MolForge

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Related Compounds

1,3-dioxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyrazine-5-carboxylic acid
CID 87156167
Methyl 3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate
CID 118353909
methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate
CID 118353910
methyl (8R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate
CID 118359742
methyl (8R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate
CID 140912841
3-[(1-Morpholin-4-yl-1-oxopropan-2-yl)amino]oxolan-2-one
CID 46398461
4-Methoxy-2-[(2-piperazin-1-ylacetyl)amino]butanoic acid
CID 55076384
2-[3-Oxo-1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperazin-2-yl]acetic acid
CID 64278976
2-Acetamido-3-(3-ethylmorpholin-4-yl)propanoic acid
CID 64581322
2-Acetamido-3-(3-morpholin-4-ylpyrrolidin-1-yl)propanoic acid
CID 64583304
1-[2-Oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperazine-2-carboxylic acid
CID 65631451
4-[Methyl-(2-piperazin-1-ylacetyl)amino]oxolane-3-carboxylic acid
CID 66235609

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid (CID 154461945) is 2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid is C[C@@H]1NCC2OC[C@H](CC(=O)O)N2C1=O.
What is the InChIKey of 2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid?
The InChIKey is YYPRGCQKTRSKKH-WABBHOIFSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-5-9(14)11-6(2-8(12)13)4-15-7(11)3-10-5/h5-7,10H,2-4H2,1H3,(H,12,13)/t5-,6-,7?/m0/s1.
What are the key properties of 2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid?
2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid has a molecular weight of 214.22 g/mol, XLogP of -0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S)-6-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-3-yl]acetic acid is sourced from PubChem (CID 154461945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).