3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate

C21H29NO6 — CID 11794796

IUPAC3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C21H29NO6/c1-4-27-20(23)17-13-22(21(24)26-3)12-16(17)14-9-10-18(25-2)19(11-14)28-15-7-5-6-8-15/h9-11,15-17H,4-8,12-13H2,1-3H3/t16-,17+/m0/s1
InChIKeyUVJMVEXVQZBBHX-DLBZAZTESA-N
MW391.46 g/mol
LogP3.36
Rot. Bonds6

About 3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate

3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 11794796) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate
PubChem CID11794796
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C21H29NO6/c1-4-27-20(23)17-13-22(21(24)26-3)12-16(17)14-9-10-18(25-2)19(11-14)28-15-7-5-6-8-15/h9-11,15-17H,4-8,12-13H2,1-3H3/t16-,17+/m0/s1
InChIKeyUVJMVEXVQZBBHX-DLBZAZTESA-N
XLogP3.36
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate (CID 11794796) is 3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@@H]1CN(C(=O)OC)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1.
What is the InChIKey of 3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is UVJMVEXVQZBBHX-DLBZAZTESA-N. The full InChI is InChI=1S/C21H29NO6/c1-4-27-20(23)17-13-22(21(24)26-3)12-16(17)14-9-10-18(25-2)19(11-14)28-15-7-5-6-8-15/h9-11,15-17H,4-8,12-13H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of 3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate?
3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-methyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 11794796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).