(2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid

C15H17NO4 — CID 10516518

IUPAC(2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid
SMILESC[C@]12CCCC(=O)N1[C@H](C(=O)O)[C@@H](c1ccccc1)O2
InChIInChI=1S/C15H17NO4/c1-15-9-5-8-11(17)16(15)12(14(18)19)13(20-15)10-6-3-2-4-7-10/h2-4,6-7,12-13H,5,8-9H2,1H3,(H,18,19)/t12-,13+,15-/m0/s1
InChIKeyFGZHMOAQNJMEMW-GUTXKFCHSA-N
MW275.30 g/mol
LogP1.94
Rot. Bonds2

About (2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid

(2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 10516518) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID10516518
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid
SMILESC[C@]12CCCC(=O)N1[C@H](C(=O)O)[C@@H](c1ccccc1)O2
InChIInChI=1S/C15H17NO4/c1-15-9-5-8-11(17)16(15)12(14(18)19)13(20-15)10-6-3-2-4-7-10/h2-4,6-7,12-13H,5,8-9H2,1H3,(H,18,19)/t12-,13+,15-/m0/s1
InChIKeyFGZHMOAQNJMEMW-GUTXKFCHSA-N
XLogP1.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(2S,5S)-1-Benzyloxycarbonyl-5-methyl-pyrrolidine-2-carboxylic acid
CID 69672712
8a-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 12278702
(2R,3R,8aS)-3-(hydroxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 736006
(2S-(2alpha,3beta,8abeta))-(+)-Hexahydro-3-(hydroxymethyl)-8a-methyl-2-phenyl-5H-oxazolo(3,2-a)pyridin-5-one
CID 3687915
[(1S,6R,7S,8R,8aR)-6-fluoro-7-hydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 134934779
2-benzyl 1-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 10925282
2-O-benzyl 1-O-tert-butyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 15547567
(2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
CID 58984964
3-O-tert-butyl 4-O-methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate
CID 89535647
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid
CID 162418688

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid (CID 10516518) is (2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid is C[C@]12CCCC(=O)N1[C@H](C(=O)O)[C@@H](c1ccccc1)O2.
What is the InChIKey of (2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is FGZHMOAQNJMEMW-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15-9-5-8-11(17)16(15)12(14(18)19)13(20-15)10-6-3-2-4-7-10/h2-4,6-7,12-13H,5,8-9H2,1H3,(H,18,19)/t12-,13+,15-/m0/s1.
What are the key properties of (2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid?
(2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 10516518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).