methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate

C19H27NO5 — CID 10970139

IUPACmethyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]([C@@H](O)CCOCc2ccccc2)ON2CCCC[C@H]12
InChIInChI=1S/C19H27NO5/c1-23-19(22)17-15-9-5-6-11-20(15)25-18(17)16(21)10-12-24-13-14-7-3-2-4-8-14/h2-4,7-8,15-18,21H,5-6,9-13H2,1H3/t15-,16+,17-,18+/m1/s1
InChIKeyYSLGYJXZUICFEU-XDNAFOTISA-N
MW349.43 g/mol
LogP1.91
Rot. Bonds7

About methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate

methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate (PubChem CID 10970139) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
PubChem CID10970139
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]([C@@H](O)CCOCc2ccccc2)ON2CCCC[C@H]12
InChIInChI=1S/C19H27NO5/c1-23-19(22)17-15-9-5-6-11-20(15)25-18(17)16(21)10-12-24-13-14-7-3-2-4-8-14/h2-4,7-8,15-18,21H,5-6,9-13H2,1H3/t15-,16+,17-,18+/m1/s1
InChIKeyYSLGYJXZUICFEU-XDNAFOTISA-N
XLogP1.91
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-Hydroxy-1-phenylethyl) 8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octane-3-carboxylate
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Lopac-I-1637
CID 6603883
[(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-Hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 24867681
benzyl 2-[(2R,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate
CID 134867278
benzyl 2-[(2S,3aS,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate
CID 134867308
benzyl 2-[(3aR,7S)-7-(1-hydroxypentan-2-yl)-7-methyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-2-yl]propanoate
CID 134867310
methyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 10882567
(3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one
CID 11415923
methyl (2R,3R,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15247995
methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 15350339
Armjdzdnbarsfd-qzwwfdlisa-
CID 21728598

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The IUPAC name of methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate (CID 10970139) is methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate is COC(=O)[C@H]1[C@H]([C@@H](O)CCOCc2ccccc2)ON2CCCC[C@H]12.
What is the InChIKey of methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The InChIKey is YSLGYJXZUICFEU-XDNAFOTISA-N. The full InChI is InChI=1S/C19H27NO5/c1-23-19(22)17-15-9-5-6-11-20(15)25-18(17)16(21)10-12-24-13-14-7-3-2-4-8-14/h2-4,7-8,15-18,21H,5-6,9-13H2,1H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 10970139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).