(4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one

C28H39NO2 — CID 10788326

IUPAC(4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2CC(=O)N[C@H]2Cc2ccccc2)c(C(C)C)c1
InChIInChI=1S/C28H39NO2/c1-17(2)22-14-23(18(3)4)28(24(15-22)19(5)6)20(7)31-26-16-27(30)29-25(26)13-21-11-9-8-10-12-21/h8-12,14-15,17-20,25-26H,13,16H2,1-7H3,(H,29,30)/t20-,25+,26+/m1/s1
InChIKeyOYMFEGDOHUZDBE-BQQUOAEZSA-N
MW421.63 g/mol
LogP6.63
Rot. Bonds8

About (4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one

(4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (PubChem CID 10788326) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is (4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
PubChem CID10788326
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name(4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2CC(=O)N[C@H]2Cc2ccccc2)c(C(C)C)c1
InChIInChI=1S/C28H39NO2/c1-17(2)22-14-23(18(3)4)28(24(15-22)19(5)6)20(7)31-26-16-27(30)29-25(26)13-21-11-9-8-10-12-21/h8-12,14-15,17-20,25-26H,13,16H2,1-7H3,(H,29,30)/t20-,25+,26+/m1/s1
InChIKeyOYMFEGDOHUZDBE-BQQUOAEZSA-N
XLogP6.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 44348116
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CID 86287682
(4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10643833
(1R,8aS)-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 15458255
N-[(R)-2-methoxy-2-(o-tolyl)ethyl]3-[p-(trifluoromethyl)phenyl]propionamide
CID 97417766
1-[2-(2,5-Dimethylphenyl)-5-methylmorpholin-4-yl]-3-piperidin-4-ylpropan-1-one
CID 120150956
N-[(2R)-5-[4-[(3-fluorophenyl)methoxymethyl]phenyl]-1-methoxy-3-oxopentan-2-yl]acetamide
CID 58115508
(4R,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one
CID 58718507
(4S,5R)-5-[(S)-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-2-one
CID 58718528
benzyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 70979700
benzyl (2S)-2-[[(2R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 70980403
(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one
CID 87608735

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The IUPAC name of (4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (CID 10788326) is (4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is CC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2CC(=O)N[C@H]2Cc2ccccc2)c(C(C)C)c1.
What is the InChIKey of (4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The InChIKey is OYMFEGDOHUZDBE-BQQUOAEZSA-N. The full InChI is InChI=1S/C28H39NO2/c1-17(2)22-14-23(18(3)4)28(24(15-22)19(5)6)20(7)31-26-16-27(30)29-25(26)13-21-11-9-8-10-12-21/h8-12,14-15,17-20,25-26H,13,16H2,1-7H3,(H,29,30)/t20-,25+,26+/m1/s1.
What are the key properties of (4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
(4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one has a molecular weight of 421.63 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-benzyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is sourced from PubChem (CID 10788326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).