(3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one

C24H29NO3 — CID 57284126

IUPAC(3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one
SMILESC=CC[C@@H]1C[C@@H](CO)N(CCCc2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C24H29NO3/c1-2-7-21-16-22(17-26)25(24(21)27)15-6-10-19-11-13-23(14-12-19)28-18-20-8-4-3-5-9-20/h2-5,8-9,11-14,21-22,26H,1,6-7,10,15-18H2/t21-,22+/m1/s1
InChIKeyWSZOCBMMOMJREJ-YADHBBJMSA-N
MW379.50 g/mol
LogP3.98
Rot. Bonds10

About (3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one

(3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one (PubChem CID 57284126) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one
PubChem CID57284126
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one
SMILESC=CC[C@@H]1C[C@@H](CO)N(CCCc2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C24H29NO3/c1-2-7-21-16-22(17-26)25(24(21)27)15-6-10-19-11-13-23(14-12-19)28-18-20-8-4-3-5-9-20/h2-5,8-9,11-14,21-22,26H,1,6-7,10,15-18H2/t21-,22+/m1/s1
InChIKeyWSZOCBMMOMJREJ-YADHBBJMSA-N
XLogP3.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
CID 22863419
2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57254366
2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 22863519
tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-1-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
CID 22863439
methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 70045419
(3R,5S)-3-but-3-enyl-1-(3-phenylpropyl)-5-(trityloxymethyl)pyrrolidin-2-one
CID 57032456
ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 70043824
methyl 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863664
6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid
CID 57167448
2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 70046077
methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate
CID 57198466
1-(3-methoxypropyl)-4-phenylmethoxybenzene
CID 70548198

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one (CID 57284126) is (3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one is C=CC[C@@H]1C[C@@H](CO)N(CCCc2ccc(OCc3ccccc3)cc2)C1=O.
What is the InChIKey of (3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one?
The InChIKey is WSZOCBMMOMJREJ-YADHBBJMSA-N. The full InChI is InChI=1S/C24H29NO3/c1-2-7-21-16-22(17-26)25(24(21)27)15-6-10-19-11-13-23(14-12-19)28-18-20-8-4-3-5-9-20/h2-5,8-9,11-14,21-22,26H,1,6-7,10,15-18H2/t21-,22+/m1/s1.
What are the key properties of (3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one?
(3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one has a molecular weight of 379.50 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(hydroxymethyl)-1-[3-(4-phenylmethoxyphenyl)propyl]-3-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 57284126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).