methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate

C28H35NO6 — CID 142074508

IUPACmethyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@](C)(C(C)OC(=O)c2ccccc2)C1
InChIInChI=1S/C28H35NO6/c1-19(34-26(30)20-10-6-5-7-11-20)28(2)18-29(27(31)33-4)17-23(28)21-14-15-24(32-3)25(16-21)35-22-12-8-9-13-22/h5-7,10-11,14-16,19,22-23H,8-9,12-13,17-18H2,1-4H3/t19?,23-,28-/m0/s1
InChIKeyVKUCLWYCAUJTKY-QIKKGHIESA-N
MW481.59 g/mol
LogP5.43
Rot. Bonds7

About methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate

methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate (PubChem CID 142074508) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
PubChem CID142074508
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Namemethyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@](C)(C(C)OC(=O)c2ccccc2)C1
InChIInChI=1S/C28H35NO6/c1-19(34-26(30)20-10-6-5-7-11-20)28(2)18-29(27(31)33-4)17-23(28)21-14-15-24(32-3)25(16-21)35-22-12-8-9-13-22/h5-7,10-11,14-16,19,22-23H,8-9,12-13,17-18H2,1-4H3/t19?,23-,28-/m0/s1
InChIKeyVKUCLWYCAUJTKY-QIKKGHIESA-N
XLogP5.43
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate (CID 142074508) is methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@](C)(C(C)OC(=O)c2ccccc2)C1.
What is the InChIKey of methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is VKUCLWYCAUJTKY-QIKKGHIESA-N. The full InChI is InChI=1S/C28H35NO6/c1-19(34-26(30)20-10-6-5-7-11-20)28(2)18-29(27(31)33-4)17-23(28)21-14-15-24(32-3)25(16-21)35-22-12-8-9-13-22/h5-7,10-11,14-16,19,22-23H,8-9,12-13,17-18H2,1-4H3/t19?,23-,28-/m0/s1.
What are the key properties of methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate?
methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 481.59 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142074508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).