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

C20H27NO5 — CID 54485183

IUPACmethyl (3R,4S)-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-/m1/s1
InChIKeyXRUNGFIMYAZVGB-IAGOWNOFSA-N
MW361.44 g/mol
LogP3.39
Rot. Bonds5

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

methyl (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 54485183) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
PubChem CID54485183
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namemethyl (3R,4S)-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-/m1/s1
InChIKeyXRUNGFIMYAZVGB-IAGOWNOFSA-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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Related Compounds

methyl (3S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 58598219
(3R,4S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54097599
4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
CID 22915275
(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67015224
1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone
CID 70093783
tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074579
ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074393
dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate
CID 10596608
1-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 10266977
(3R,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-N-phenylpyrrolidine-3-carboxamide
CID 122386187
methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 59885512
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)cyclopropyl]propan-2-ol
CID 70070788

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate (CID 54485183) is methyl (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R,4S)-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 (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is XRUNGFIMYAZVGB-IAGOWNOFSA-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-/m1/s1.
What are the key properties of methyl (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate?
methyl (3R,4S)-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 (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 54485183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).