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

C19H25NO5 — CID 10980920

IUPACmethyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-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(=O)CCOCc2ccccc2)ON2CCCC[C@H]12
InChIInChI=1S/C19H25NO5/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/h2-4,7-8,15,17-18H,5-6,9-13H2,1H3/t15-,17+,18-/m1/s1
InChIKeyLVOYWEDWEZSTNT-BPQIPLTHSA-N
MW347.41 g/mol
LogP2.12
Rot. Bonds7

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

methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate (PubChem CID 10980920) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
PubChem CID10980920
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namemethyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-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(=O)CCOCc2ccccc2)ON2CCCC[C@H]12
InChIInChI=1S/C19H25NO5/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/h2-4,7-8,15,17-18H,5-6,9-13H2,1H3/t15-,17+,18-/m1/s1
InChIKeyLVOYWEDWEZSTNT-BPQIPLTHSA-N
XLogP2.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one
CID 11177207
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 (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate
CID 134998633
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
methyl 3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
CID 12389176
methyl (2R,3R,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350321
methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350322
ethyl (2R,3R,3aR)-2-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 15350329
ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 15350331
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The IUPAC name of methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate (CID 10980920) is methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-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(=O)CCOCc2ccccc2)ON2CCCC[C@H]12.
What is the InChIKey of methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The InChIKey is LVOYWEDWEZSTNT-BPQIPLTHSA-N. The full InChI is InChI=1S/C19H25NO5/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/h2-4,7-8,15,17-18H,5-6,9-13H2,1H3/t15-,17+,18-/m1/s1.
What are the key properties of methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 10980920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).