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

C19H25NO5 — CID 10882567

IUPACmethyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1ON2CCCC[C@@H]2[C@H]1C(=O)CCOCc1ccccc1
InChIInChI=1S/C19H25NO5/c1-23-19(22)18-17(15-9-5-6-11-20(15)25-18)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
InChIKeyZYAOPBZSHHNXFV-BPQIPLTHSA-N
MW347.41 g/mol
LogP2.12
Rot. Bonds7

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

methyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (PubChem CID 10882567) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
PubChem CID10882567
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namemethyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1ON2CCCC[C@@H]2[C@H]1C(=O)CCOCc1ccccc1
InChIInChI=1S/C19H25NO5/c1-23-19(22)18-17(15-9-5-6-11-20(15)25-18)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
InChIKeyZYAOPBZSHHNXFV-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 (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate with MolForge

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Related Compounds

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
ethyl (2R,3aR,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467125
ethyl (2S,3aS,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467127
methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 102302174
benzyl 7-oxo-2,3,5,6,8,8a-hexahydro-1H-indolizine-6-carboxylate
CID 156197681
methyl (2S,3S,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10712772
methyl (2S,3S,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 10807719
methyl (2R,3R,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10831642
methyl (2R,3R,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10970085
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The IUPAC name of 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) is methyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is COC(=O)[C@@H]1ON2CCCC[C@@H]2[C@H]1C(=O)CCOCc1ccccc1.
What is the InChIKey of methyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The InChIKey is ZYAOPBZSHHNXFV-BPQIPLTHSA-N. The full InChI is InChI=1S/C19H25NO5/c1-23-19(22)18-17(15-9-5-6-11-20(15)25-18)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 (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
methyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-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 (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is sourced from PubChem (CID 10882567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).