1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate

C29H37NO6 — CID 22246461

IUPAC1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate
SMILESCOc1ccc(C2CN(C(=O)C(=O)OC(C)c3ccccc3)CC2(C)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C29H37NO6/c1-19(21-10-6-5-7-11-21)35-28(33)27(32)30-17-24(29(3,18-30)20(2)31)22-14-15-25(34-4)26(16-22)36-23-12-8-9-13-23/h5-7,10-11,14-16,19-20,23-24,31H,8-9,12-13,17-18H2,1-4H3
InChIKeyOTUPAOBAWWFKIW-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.63
Rot. Bonds7

About 1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate

1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate (PubChem CID 22246461) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate
PubChem CID22246461
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Name1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate
SMILESCOc1ccc(C2CN(C(=O)C(=O)OC(C)c3ccccc3)CC2(C)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C29H37NO6/c1-19(21-10-6-5-7-11-21)35-28(33)27(32)30-17-24(29(3,18-30)20(2)31)22-14-15-25(34-4)26(16-22)36-23-12-8-9-13-23/h5-7,10-11,14-16,19-20,23-24,31H,8-9,12-13,17-18H2,1-4H3
InChIKeyOTUPAOBAWWFKIW-UHFFFAOYSA-N
XLogP4.63
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate?
The IUPAC name of 1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate (CID 22246461) is 1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate?
The canonical SMILES for 1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate is COc1ccc(C2CN(C(=O)C(=O)OC(C)c3ccccc3)CC2(C)C(C)O)cc1OC1CCCC1.
What is the InChIKey of 1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate?
The InChIKey is OTUPAOBAWWFKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO6/c1-19(21-10-6-5-7-11-21)35-28(33)27(32)30-17-24(29(3,18-30)20(2)31)22-14-15-25(34-4)26(16-22)36-23-12-8-9-13-23/h5-7,10-11,14-16,19-20,23-24,31H,8-9,12-13,17-18H2,1-4H3.
What are the key properties of 1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate?
1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate has a molecular weight of 495.62 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 22246461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).