3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one

C34H37NO5 — CID 22096467

IUPAC3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one
SMILESCOc1ccc(C2CN(Cc3ccccc3)CC2(C)C(=O)C2C(=O)OCC2c2ccccc2)cc1OCC1CC1
InChIInChI=1S/C34H37NO5/c1-34(32(36)31-27(21-40-33(31)37)25-11-7-4-8-12-25)22-35(18-23-9-5-3-6-10-23)19-28(34)26-15-16-29(38-2)30(17-26)39-20-24-13-14-24/h3-12,15-17,24,27-28,31H,13-14,18-22H2,1-2H3
InChIKeyLXZHKAATABPYIZ-UHFFFAOYSA-N
MW539.67 g/mol
LogP5.62
Rot. Bonds10

About 3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one

3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one (PubChem CID 22096467) has the molecular formula C34H37NO5 and a molecular weight of 539.67 g/mol. Its IUPAC name is 3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one.

Molecular Properties

Compound Name3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one
PubChem CID22096467
Molecular FormulaC34H37NO5
Molecular Weight539.67 g/mol
Exact Mass539.27
IUPAC Name3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one
SMILESCOc1ccc(C2CN(Cc3ccccc3)CC2(C)C(=O)C2C(=O)OCC2c2ccccc2)cc1OCC1CC1
InChIInChI=1S/C34H37NO5/c1-34(32(36)31-27(21-40-33(31)37)25-11-7-4-8-12-25)22-35(18-23-9-5-3-6-10-23)19-28(34)26-15-16-29(38-2)30(17-26)39-20-24-13-14-24/h3-12,15-17,24,27-28,31H,13-14,18-22H2,1-2H3
InChIKeyLXZHKAATABPYIZ-UHFFFAOYSA-N
XLogP5.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 59960747
(4R)-3-[1-benzyl-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 69418941
1-[(3S,4R)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 10343150
(4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde
CID 59902301
(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124747006
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one
CID 22246662
(5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one
CID 118550896
benzyl N-[2-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 22246486
1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
CID 59960710
1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 173184984
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one
CID 22246413
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
CID 22246431

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one?
The IUPAC name of 3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one (CID 22096467) is 3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one.
What is the SMILES notation for 3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one?
The canonical SMILES for 3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one is COc1ccc(C2CN(Cc3ccccc3)CC2(C)C(=O)C2C(=O)OCC2c2ccccc2)cc1OCC1CC1.
What is the InChIKey of 3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one?
The InChIKey is LXZHKAATABPYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO5/c1-34(32(36)31-27(21-40-33(31)37)25-11-7-4-8-12-25)22-35(18-23-9-5-3-6-10-23)19-28(34)26-15-16-29(38-2)30(17-26)39-20-24-13-14-24/h3-12,15-17,24,27-28,31H,13-14,18-22H2,1-2H3.
What are the key properties of 3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one?
3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one has a molecular weight of 539.67 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one is sourced from PubChem (CID 22096467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).