dimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate

C20H27NO6 — CID 15192730

IUPACdimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C20H27NO6/c1-24-17-9-8-13(10-18(17)27-14-6-4-5-7-14)15-11-21(20(23)26-3)12-16(15)19(22)25-2/h8-10,14-16H,4-7,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyCKHXIYDCQPVVOE-JKSUJKDBSA-N
MW377.44 g/mol
LogP2.97
Rot. Bonds5

About dimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate

dimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 15192730) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is dimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate
PubChem CID15192730
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namedimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIInChI=1S/C20H27NO6/c1-24-17-9-8-13(10-18(17)27-14-6-4-5-7-14)15-11-21(20(23)26-3)12-16(15)19(22)25-2/h8-10,14-16H,4-7,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyCKHXIYDCQPVVOE-JKSUJKDBSA-N
XLogP2.97
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Rolipram
CID 5092
(S)-Rolipram
CID 158758
GW-3600
CID 9842576
(-)-Rolipram
CID 448055
(4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
CID 11268574
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2878572
(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
Tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate
CID 10027501
3-(3-Cyclopentyloxy-4-methoxyphenyl)-1-(ethoxycarbonyl) pyrrolidine
CID 10088201
Methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 10245392

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of dimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate (CID 15192730) is dimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for dimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OC)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1.
What is the InChIKey of dimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is CKHXIYDCQPVVOE-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H27NO6/c1-24-17-9-8-13(10-18(17)27-14-6-4-5-7-14)15-11-21(20(23)26-3)12-16(15)19(22)25-2/h8-10,14-16H,4-7,11-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of dimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate?
dimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 15192730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).