methyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate

C20H27NO5 — CID 10338622

IUPACmethyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C(C)=O)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C20H27NO5/c1-13(22)16-11-21(20(23)25-3)12-17(16)14-8-9-18(24-2)19(10-14)26-15-6-4-5-7-15/h8-10,15-17H,4-7,11-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyXRUNGFIMYAZVGB-IRXDYDNUSA-N
MW361.44 g/mol
LogP3.39
Rot. Bonds5

About methyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate

methyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 10338622) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
PubChem CID10338622
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namemethyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C(C)=O)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C20H27NO5/c1-13(22)16-11-21(20(23)25-3)12-17(16)14-8-9-18(24-2)19(10-14)26-15-6-4-5-7-15/h8-10,15-17H,4-7,11-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyXRUNGFIMYAZVGB-IRXDYDNUSA-N
XLogP3.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate (CID 10338622) is methyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](C(C)=O)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1.
What is the InChIKey of methyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is XRUNGFIMYAZVGB-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27NO5/c1-13(22)16-11-21(20(23)25-3)12-17(16)14-8-9-18(24-2)19(10-14)26-15-6-4-5-7-15/h8-10,15-17H,4-7,11-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of methyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate?
methyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10338622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).