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

C14H16N2O4 — CID 71214902

IUPACbenzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
SMILESO=C1NC2CCN(C(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C14H16N2O4/c17-13-15-11-6-7-16(8-12(11)20-13)14(18)19-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,17)/t11?,12-/m0/s1
InChIKeyJEDDGXAXIVKNIR-KIYNQFGBSA-N
MW276.29 g/mol
LogP1.51
Rot. Bonds2

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

benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 71214902) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
PubChem CID71214902
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namebenzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
SMILESO=C1NC2CCN(C(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C14H16N2O4/c17-13-15-11-6-7-16(8-12(11)20-13)14(18)19-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,17)/t11?,12-/m0/s1
InChIKeyJEDDGXAXIVKNIR-KIYNQFGBSA-N
XLogP1.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3aS)-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

benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 99906282
benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
CID 164860562
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
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benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 102264136
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
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CID 54127697
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate (CID 71214902) is benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate is O=C1NC2CCN(C(=O)OCc3ccccc3)C[C@@H]2O1.
What is the InChIKey of benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is JEDDGXAXIVKNIR-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-13-15-11-6-7-16(8-12(11)20-13)14(18)19-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,17)/t11?,12-/m0/s1.
What are the key properties of benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate?
benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 71214902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).