methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate

C20H29NO6 — CID 91326145

IUPACmethyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccc(OC)c(O[C@@H]3CCOC3)c2)[C@@](C)([C@@H](C)O)C1
InChIInChI=1S/C20H29NO6/c1-13(22)20(2)12-21(19(23)25-4)10-16(20)14-5-6-17(24-3)18(9-14)27-15-7-8-26-11-15/h5-6,9,13,15-16,22H,7-8,10-12H2,1-4H3/t13-,15-,16?,20-/m1/s1
InChIKeyAYZRHDUBKMONCH-KYASVXIFSA-N
MW379.45 g/mol
LogP2.42
Rot. Bonds5

About methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate

methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 91326145) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID91326145
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Namemethyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccc(OC)c(O[C@@H]3CCOC3)c2)[C@@](C)([C@@H](C)O)C1
InChIInChI=1S/C20H29NO6/c1-13(22)20(2)12-21(19(23)25-4)10-16(20)14-5-6-17(24-3)18(9-14)27-15-7-8-26-11-15/h5-6,9,13,15-16,22H,7-8,10-12H2,1-4H3/t13-,15-,16?,20-/m1/s1
InChIKeyAYZRHDUBKMONCH-KYASVXIFSA-N
XLogP2.42
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate (CID 91326145) is methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate is COC(=O)N1CC(c2ccc(OC)c(O[C@@H]3CCOC3)c2)[C@@](C)([C@@H](C)O)C1.
What is the InChIKey of methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is AYZRHDUBKMONCH-KYASVXIFSA-N. The full InChI is InChI=1S/C20H29NO6/c1-13(22)20(2)12-21(19(23)25-4)10-16(20)14-5-6-17(24-3)18(9-14)27-15-7-8-26-11-15/h5-6,9,13,15-16,22H,7-8,10-12H2,1-4H3/t13-,15-,16?,20-/m1/s1.
What are the key properties of methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate?
methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 379.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 91326145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).