(4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one

C24H39NO4 — CID 11718387

IUPAC(4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-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]2C(O)CCO)c(C(C)C)c1
InChIInChI=1S/C24H39NO4/c1-13(2)17-10-18(14(3)4)23(19(11-17)15(5)6)16(7)29-21-12-22(28)25-24(21)20(27)8-9-26/h10-11,13-16,20-21,24,26-27H,8-9,12H2,1-7H3,(H,25,28)/t16-,20?,21+,24+/m0/s1
InChIKeyGOHMLCMFZHHDSM-GKMUUDQNSA-N
MW405.58 g/mol
LogP4.13
Rot. Bonds9

About (4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one

(4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (PubChem CID 11718387) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is (4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
PubChem CID11718387
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name(4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-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]2C(O)CCO)c(C(C)C)c1
InChIInChI=1S/C24H39NO4/c1-13(2)17-10-18(14(3)4)23(19(11-17)15(5)6)16(7)29-21-12-22(28)25-24(21)20(27)8-9-26/h10-11,13-16,20-21,24,26-27H,8-9,12H2,1-7H3,(H,25,28)/t16-,20?,21+,24+/m0/s1
InChIKeyGOHMLCMFZHHDSM-GKMUUDQNSA-N
XLogP4.13
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10643833
Ueckerchalasin D
CID 170989726
(4R,5R)-5-prop-2-enyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 101419339
5-[(R)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid
CID 66988550
5-[(S)-(4-tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid
CID 68468906
5-[(4-Tert-butylphenyl)-(5-oxopyrrolidin-2-yl)methoxy]pentanoic acid
CID 69131772
(3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one
CID 118426557
5-(Hydroxymethyl)-4-methyl-3-(phenylmethoxymethyl)pyrrolidin-2-one
CID 124035213
(2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-N-[(1S,2R)-1-hydroxy-1-(4-pentan-2-ylphenyl)propan-2-yl]-3-methoxy-2-methylpropanamide
CID 132235363
(2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide
CID 134482547
(2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide
CID 139562319
5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid
CID 155188541

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (CID 11718387) is (4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-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]2C(O)CCO)c(C(C)C)c1.
What is the InChIKey of (4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The InChIKey is GOHMLCMFZHHDSM-GKMUUDQNSA-N. The full InChI is InChI=1S/C24H39NO4/c1-13(2)17-10-18(14(3)4)23(19(11-17)15(5)6)16(7)29-21-12-22(28)25-24(21)20(27)8-9-26/h10-11,13-16,20-21,24,26-27H,8-9,12H2,1-7H3,(H,25,28)/t16-,20?,21+,24+/m0/s1.
What are the key properties of (4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
(4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one has a molecular weight of 405.58 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(1,3-dihydroxypropyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is sourced from PubChem (CID 11718387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).