ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate

C9H14N2O4 — CID 10954894

IUPACethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
SMILESCCOC(=O)N1CC[C@H]2NC(=O)O[C@H]2C1
InChIInChI=1S/C9H14N2O4/c1-2-14-9(13)11-4-3-6-7(5-11)15-8(12)10-6/h6-7H,2-5H2,1H3,(H,10,12)/t6-,7+/m1/s1
InChIKeyGMAKANHYUFCYTI-RQJHMYQMSA-N
MW214.22 g/mol
LogP0.33
Rot. Bonds1

About ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate

ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 10954894) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
PubChem CID10954894
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Nameethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
SMILESCCOC(=O)N1CC[C@H]2NC(=O)O[C@H]2C1
InChIInChI=1S/C9H14N2O4/c1-2-14-9(13)11-4-3-6-7(5-11)15-8(12)10-6/h6-7H,2-5H2,1H3,(H,10,12)/t6-,7+/m1/s1
InChIKeyGMAKANHYUFCYTI-RQJHMYQMSA-N
XLogP0.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate with MolForge

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Related Compounds

rac-(3aR,7aS)-octahydro-(1,3)oxazolo(5,4-c)pyridin-2-one hydrochloride
CID 118555787
(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 118555788
1-O-tert-butyl 5-O-ethyl (3aS,7aR)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1,5-dicarboxylate
CID 10903116
Ethyl 3-methoxy-4-(methylamino)piperidine-1-carboxylate
CID 13677866
3a,5-dimethyl-4,6,7,7a-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 18685023
1,3a-dimethyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 18685037
5-(3-Piperidin-1-ylpropyl)-1,3-oxazolidin-2-one
CID 53653757
5-[3-(4-Methylpiperazin-1-yl)propyl]-1,3-oxazolidin-2-one
CID 54175302
Ethyl 4-(3-aminopropylamino)-3-methoxypiperidine-1-carboxylate
CID 54412800
Tert-butyl((3R,4R)-3-methoxy-1-methyl-piperidin-4-yl)-carbamate
CID 58522509
2-Oxo-3,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-5-carboxylic acid
CID 67130274
methyl N-(3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl)carbamate
CID 68282313

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate (CID 10954894) is ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate is CCOC(=O)N1CC[C@H]2NC(=O)O[C@H]2C1.
What is the InChIKey of ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is GMAKANHYUFCYTI-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-2-14-9(13)11-4-3-6-7(5-11)15-8(12)10-6/h6-7H,2-5H2,1H3,(H,10,12)/t6-,7+/m1/s1.
What are the key properties of ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate?
ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,7aR)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 10954894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).