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

C29H37NO7 — CID 102302181

IUPACmethyl (2S,3S,3aR)-2-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CCCCN2O[C@@H]1C1(C)O[C@@H](Cc2ccccc2OC)[C@H](Cc2ccccc2OC)O1
InChIInChI=1S/C29H37NO7/c1-29(27-26(28(31)34-4)21-13-9-10-16-30(21)37-27)35-24(17-19-11-5-7-14-22(19)32-2)25(36-29)18-20-12-6-8-15-23(20)33-3/h5-8,11-12,14-15,21,24-27H,9-10,13,16-18H2,1-4H3/t21-,24+,25+,26+,27+/m1/s1
InChIKeyZWXFDGQESHYZNH-FFXRMZKPSA-N
MW511.62 g/mol
LogP3.95
Rot. Bonds8

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

methyl (2S,3S,3aR)-2-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate (PubChem CID 102302181) has the molecular formula C29H37NO7 and a molecular weight of 511.62 g/mol. Its IUPAC name is methyl (2S,3S,3aR)-2-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-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-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
PubChem CID102302181
Molecular FormulaC29H37NO7
Molecular Weight511.62 g/mol
Exact Mass511.26
IUPAC Namemethyl (2S,3S,3aR)-2-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CCCCN2O[C@@H]1C1(C)O[C@@H](Cc2ccccc2OC)[C@H](Cc2ccccc2OC)O1
InChIInChI=1S/C29H37NO7/c1-29(27-26(28(31)34-4)21-13-9-10-16-30(21)37-27)35-24(17-19-11-5-7-14-22(19)32-2)25(36-29)18-20-12-6-8-15-23(20)33-3/h5-8,11-12,14-15,21,24-27H,9-10,13,16-18H2,1-4H3/t21-,24+,25+,26+,27+/m1/s1
InChIKeyZWXFDGQESHYZNH-FFXRMZKPSA-N
XLogP3.95
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3S,3aR)-2-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-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

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cyclopentyl-[(3S)-3-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]pyrrolidin-1-yl]methanone
CID 97323731
cyclopentyl-[(3S)-3-[[(2R)-1-(2-methoxyphenyl)propan-2-yl]amino]pyrrolidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,3aR)-2-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-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-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate (CID 102302181) is methyl (2S,3S,3aR)-2-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-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-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-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-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-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]2CCCCN2O[C@@H]1C1(C)O[C@@H](Cc2ccccc2OC)[C@H](Cc2ccccc2OC)O1.
What is the InChIKey of methyl (2S,3S,3aR)-2-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The InChIKey is ZWXFDGQESHYZNH-FFXRMZKPSA-N. The full InChI is InChI=1S/C29H37NO7/c1-29(27-26(28(31)34-4)21-13-9-10-16-30(21)37-27)35-24(17-19-11-5-7-14-22(19)32-2)25(36-29)18-20-12-6-8-15-23(20)33-3/h5-8,11-12,14-15,21,24-27H,9-10,13,16-18H2,1-4H3/t21-,24+,25+,26+,27+/m1/s1.
What are the key properties of methyl (2S,3S,3aR)-2-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
methyl (2S,3S,3aR)-2-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,3aR)-2-[(4S,5S)-4,5-bis[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 102302181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).