1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

C31H41NO4 — CID 21027760

IUPAC1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C31H41NO4/c1-4-31(2,3)28(33)29(34)32-23-13-22-27(32)30(35)36-26(20-11-18-24-14-7-5-8-15-24)21-12-19-25-16-9-6-10-17-25/h5-10,14-17,26-27H,4,11-13,18-23H2,1-3H3
InChIKeyNEKUVXITEQALOV-UHFFFAOYSA-N
MW491.67 g/mol
LogP5.94
Rot. Bonds13

About 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (PubChem CID 21027760) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
PubChem CID21027760
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Name1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C31H41NO4/c1-4-31(2,3)28(33)29(34)32-23-13-22-27(32)30(35)36-26(20-11-18-24-14-7-5-8-15-24)21-12-19-25-16-9-6-10-17-25/h5-10,14-17,26-27H,4,11-13,18-23H2,1-3H3
InChIKeyNEKUVXITEQALOV-UHFFFAOYSA-N
XLogP5.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 58648553
O-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57242116
3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
CID 22064765
3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 142038688
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10937920
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
CID 163737262
1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
CID 67575282
[(1R)-1,3-diphenylpropyl] 1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
CID 67632989
1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
CID 10836057
S-[3-(4-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 11811664

Frequently Asked Questions

What is the IUPAC name of 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (CID 21027760) is 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1.
What is the InChIKey of 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The InChIKey is NEKUVXITEQALOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO4/c1-4-31(2,3)28(33)29(34)32-23-13-22-27(32)30(35)36-26(20-11-18-24-14-7-5-8-15-24)21-12-19-25-16-9-6-10-17-25/h5-10,14-17,26-27H,4,11-13,18-23H2,1-3H3.
What are the key properties of 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate has a molecular weight of 491.67 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 21027760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).