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

C19H27NO5 — CID 10641529

IUPACmethyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](CO)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C19H27NO5/c1-23-17-8-7-13(9-18(17)25-15-5-3-4-6-15)16-11-20(19(22)24-2)10-14(16)12-21/h7-9,14-16,21H,3-6,10-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyNDNYOPPCSGVZBY-HOCLYGCPSA-N
MW349.43 g/mol
LogP2.79
Rot. Bonds5

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

methyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 10641529) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID10641529
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](CO)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C19H27NO5/c1-23-17-8-7-13(9-18(17)25-15-5-3-4-6-15)16-11-20(19(22)24-2)10-14(16)12-21/h7-9,14-16,21H,3-6,10-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyNDNYOPPCSGVZBY-HOCLYGCPSA-N
XLogP2.79
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

GW-3600
CID 9842576
(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-methylpyrrolidin-2-one
CID 53237241
3-(3-Cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 9995212
Benzyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 10000779
3-(3-Cyclopentyloxy-4-methoxyphenyl)-1-(ethoxycarbonyl) pyrrolidine
CID 10088201
Methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 10245392
1-[3-(3-Cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 10266977
trans-3-(3-Cyclopentoxy-4-methoxyphenyl)-1-methoxycarbonyl-4-(methylcarbonyl)pyrrolidine
CID 10338622
3-ethyl 1-methyl 4-(3-cyclopentyloxy-4-methoxyphenyl)-(3S,4R)-tetrahydro-1H-1,3-pyrroledicarboxylate
CID 11794796
dimethyl4-(3-cyclopentyloxy-4-methoxyphenyl)-(3S,4R)-tetrahydro-1H-1,3-pyrroledicarboxylate
CID 15192730
1-[2-[4-Methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid
CID 18986896
Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate
CID 44352954

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 10641529) is methyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](CO)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1.
What is the InChIKey of methyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is NDNYOPPCSGVZBY-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H27NO5/c1-23-17-8-7-13(9-18(17)25-15-5-3-4-6-15)16-11-20(19(22)24-2)10-14(16)12-21/h7-9,14-16,21H,3-6,10-12H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of methyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
methyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10641529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).