benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate

C29H39NO5 — CID 59960733

IUPACbenzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate
SMILESCOc1ccc([C@@H]2CN(CCC(=O)OCc3ccccc3)C[C@@]2(C)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C29H39NO5/c1-21(31)29(2)20-30(16-15-28(32)34-19-22-9-5-4-6-10-22)18-25(29)23-13-14-26(33-3)27(17-23)35-24-11-7-8-12-24/h4-6,9-10,13-14,17,21,24-25,31H,7-8,11-12,15-16,18-20H2,1-3H3/t21?,25-,29-/m0/s1
InChIKeyTVOVWRDNUSSMBL-COAVLMKPSA-N
MW481.63 g/mol
LogP4.94
Rot. Bonds10

About benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate

benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate (PubChem CID 59960733) has the molecular formula C29H39NO5 and a molecular weight of 481.63 g/mol. Its IUPAC name is benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate
PubChem CID59960733
Molecular FormulaC29H39NO5
Molecular Weight481.63 g/mol
Exact Mass481.28
IUPAC Namebenzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate
SMILESCOc1ccc([C@@H]2CN(CCC(=O)OCc3ccccc3)C[C@@]2(C)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C29H39NO5/c1-21(31)29(2)20-30(16-15-28(32)34-19-22-9-5-4-6-10-22)18-25(29)23-13-14-26(33-3)27(17-23)35-24-11-7-8-12-24/h4-6,9-10,13-14,17,21,24-25,31H,7-8,11-12,15-16,18-20H2,1-3H3/t21?,25-,29-/m0/s1
InChIKeyTVOVWRDNUSSMBL-COAVLMKPSA-N
XLogP4.94
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid
CID 10178549
1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
CID 59960710
benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22096400
3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 22246448
benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol
CID 142074413
benzyl N-[1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 22246598
2-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 22246627
2-[[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]amino]-3-phenylpropanal
CID 22246571
benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate
CID 142074544
1-[(3S,4S)-4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 10174888
benzyl N-[2-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 10303060
1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 69419905

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate?
The IUPAC name of benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate (CID 59960733) is benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate.
What is the SMILES notation for benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate?
The canonical SMILES for benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate is COc1ccc([C@@H]2CN(CCC(=O)OCc3ccccc3)C[C@@]2(C)C(C)O)cc1OC1CCCC1.
What is the InChIKey of benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate?
The InChIKey is TVOVWRDNUSSMBL-COAVLMKPSA-N. The full InChI is InChI=1S/C29H39NO5/c1-21(31)29(2)20-30(16-15-28(32)34-19-22-9-5-4-6-10-22)18-25(29)23-13-14-26(33-3)27(17-23)35-24-11-7-8-12-24/h4-6,9-10,13-14,17,21,24-25,31H,7-8,11-12,15-16,18-20H2,1-3H3/t21?,25-,29-/m0/s1.
What are the key properties of benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate?
benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate has a molecular weight of 481.63 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate is sourced from PubChem (CID 59960733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).