2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid

C25H33N3O4 — CID 67717341

IUPAC2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C1CCN(C(=O)[C@@]2(C)CCCN2C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H33N3O4/c1-24(2,3)20(22(30)31)18-10-14-27(15-11-18)23(32)25(4)12-5-13-28(25)21(29)19-8-6-17(16-26)7-9-19/h6-9,18,20H,5,10-15H2,1-4H3,(H,30,31)/t20?,25-/m1/s1
InChIKeyABWOEOHNDYBEJX-GBAXHLBXSA-N
MW439.56 g/mol
LogP3.54
Rot. Bonds4

About 2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid

2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid (PubChem CID 67717341) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid
PubChem CID67717341
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C1CCN(C(=O)[C@@]2(C)CCCN2C(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H33N3O4/c1-24(2,3)20(22(30)31)18-10-14-27(15-11-18)23(32)25(4)12-5-13-28(25)21(29)19-8-6-17(16-26)7-9-19/h6-9,18,20H,5,10-15H2,1-4H3,(H,30,31)/t20?,25-/m1/s1
InChIKeyABWOEOHNDYBEJX-GBAXHLBXSA-N
XLogP3.54
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 18925481
[2-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-methylpyrrolidin-1-yl]-phenylmethanone
CID 119412358
1-(4-cyanobenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 167962167
4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile
CID 155384295
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
4-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile
CID 97128083
4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile
CID 97128082
4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile
CID 131703865
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317
4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile
CID 51082940
4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 133139578

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid (CID 67717341) is 2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C1CCN(C(=O)[C@@]2(C)CCCN2C(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid?
The InChIKey is ABWOEOHNDYBEJX-GBAXHLBXSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-24(2,3)20(22(30)31)18-10-14-27(15-11-18)23(32)25(4)12-5-13-28(25)21(29)19-8-6-17(16-26)7-9-19/h6-9,18,20H,5,10-15H2,1-4H3,(H,30,31)/t20?,25-/m1/s1.
What are the key properties of 2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid?
2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid has a molecular weight of 439.56 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67717341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).