benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane

C29H40N2O5 — CID 142074559

IUPACbenzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane
SMILESCC.COc1ccc([C@@H]2CN(C(=O)CNC(=O)OCc3ccccc3)C[C@@H]2C)cc1OC1CCCC1
InChIInChI=1S/C27H34N2O5.C2H6/c1-19-16-29(26(30)15-28-27(31)33-18-20-8-4-3-5-9-20)17-23(19)21-12-13-24(32-2)25(14-21)34-22-10-6-7-11-22;1-2/h3-5,8-9,12-14,19,22-23H,6-7,10-11,15-18H2,1-2H3,(H,28,31);1-2H3/t19-,23+;/m0./s1
InChIKeyVBRVTVKVCBBEQA-ADMBKAPUSA-N
MW496.65 g/mol
LogP5.53
Rot. Bonds8

About benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane

benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane (PubChem CID 142074559) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane.

Molecular Properties

Compound Namebenzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane
PubChem CID142074559
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Namebenzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane
SMILESCC.COc1ccc([C@@H]2CN(C(=O)CNC(=O)OCc3ccccc3)C[C@@H]2C)cc1OC1CCCC1
InChIInChI=1S/C27H34N2O5.C2H6/c1-19-16-29(26(30)15-28-27(31)33-18-20-8-4-3-5-9-20)17-23(19)21-12-13-24(32-2)25(14-21)34-22-10-6-7-11-22;1-2/h3-5,8-9,12-14,19,22-23H,6-7,10-11,15-18H2,1-2H3,(H,28,31);1-2H3/t19-,23+;/m0./s1
InChIKeyVBRVTVKVCBBEQA-ADMBKAPUSA-N
XLogP5.53
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074393
benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate
CID 142074544
(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67015224
benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol
CID 142074413
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
(3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol
CID 142074552
tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074579
(3R,4S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54097599
methyl (3S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 58598219
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
benzyl N-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 59347253
benzyl N-[2-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 22246486

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane?
The IUPAC name of benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane (CID 142074559) is benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane.
What is the SMILES notation for benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane?
The canonical SMILES for benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane is CC.COc1ccc([C@@H]2CN(C(=O)CNC(=O)OCc3ccccc3)C[C@@H]2C)cc1OC1CCCC1.
What is the InChIKey of benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane?
The InChIKey is VBRVTVKVCBBEQA-ADMBKAPUSA-N. The full InChI is InChI=1S/C27H34N2O5.C2H6/c1-19-16-29(26(30)15-28-27(31)33-18-20-8-4-3-5-9-20)17-23(19)21-12-13-24(32-2)25(14-21)34-22-10-6-7-11-22;1-2/h3-5,8-9,12-14,19,22-23H,6-7,10-11,15-18H2,1-2H3,(H,28,31);1-2H3/t19-,23+;/m0./s1.
What are the key properties of benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane?
benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane has a molecular weight of 496.65 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane is sourced from PubChem (CID 142074559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).