3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione

C30H47NO3 — CID 155613126

IUPAC3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione
SMILESCC(C)C(=O)C(CCC(C)(C)C)CC(=O)C1CCCN1C(=O)CC(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H47NO3/c1-21(2)28(34)23(16-17-29(3,4)5)19-26(32)25-15-12-18-31(25)27(33)20-24(30(6,7)8)22-13-10-9-11-14-22/h9-11,13-14,21,23-25H,12,15-20H2,1-8H3
InChIKeyINWQVODLPPOJSO-UHFFFAOYSA-N
MW469.71 g/mol
LogP6.82
Rot. Bonds10

About 3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione

3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione (PubChem CID 155613126) has the molecular formula C30H47NO3 and a molecular weight of 469.71 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione
PubChem CID155613126
Molecular FormulaC30H47NO3
Molecular Weight469.71 g/mol
Exact Mass469.36
IUPAC Name3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione
SMILESCC(C)C(=O)C(CCC(C)(C)C)CC(=O)C1CCCN1C(=O)CC(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H47NO3/c1-21(2)28(34)23(16-17-29(3,4)5)19-26(32)25-15-12-18-31(25)27(33)20-24(30(6,7)8)22-13-10-9-11-14-22/h9-11,13-14,21,23-25H,12,15-20H2,1-8H3
InChIKeyINWQVODLPPOJSO-UHFFFAOYSA-N
XLogP6.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
(2R)-1-(3-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 119372031
(10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone
CID 58263191
(10S)-1-[(2S)-1-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyl-3-propyltridecane-1,4,5,8,11-pentone;propane
CID 158919716
(10S)-3-butyl-1-[(2S)-1-[(2S)-2-tert-butyl-6-methyl-4-oxoheptanoyl]pyrrolidin-2-yl]-12-methyl-10-phenyltridecane-1,4,5,8,11-pentone
CID 58263200
2-benzyl-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 22847733
N-cyclopropyl-1-(3-phenylpentanoyl)pyrrolidine-2-carboxamide
CID 136523602
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861
1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119632680
1-(3-amino-3-phenylpropanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60953494
(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 159915089
1-[2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
CID 110023505

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione?
The IUPAC name of 3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione (CID 155613126) is 3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione?
The canonical SMILES for 3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione is CC(C)C(=O)C(CCC(C)(C)C)CC(=O)C1CCCN1C(=O)CC(c1ccccc1)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione?
The InChIKey is INWQVODLPPOJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO3/c1-21(2)28(34)23(16-17-29(3,4)5)19-26(32)25-15-12-18-31(25)27(33)20-24(30(6,7)8)22-13-10-9-11-14-22/h9-11,13-14,21,23-25H,12,15-20H2,1-8H3.
What are the key properties of 3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione?
3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione has a molecular weight of 469.71 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-1-[1-(4,4-dimethyl-3-phenylpentanoyl)pyrrolidin-2-yl]-5-methylhexane-1,4-dione is sourced from PubChem (CID 155613126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).