1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid

C16H28N2O3 — CID 61020562

IUPAC1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCCCC(C)C(=O)N1CCC(N2CCCC2C(=O)O)CC1
InChIInChI=1S/C16H28N2O3/c1-3-5-12(2)15(19)17-10-7-13(8-11-17)18-9-4-6-14(18)16(20)21/h12-14H,3-11H2,1-2H3,(H,20,21)
InChIKeyXJNDHSYWGDUJTO-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.96
Rot. Bonds5

About 1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid

1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 61020562) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID61020562
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCCCC(C)C(=O)N1CCC(N2CCCC2C(=O)O)CC1
InChIInChI=1S/C16H28N2O3/c1-3-5-12(2)15(19)17-10-7-13(8-11-17)18-9-4-6-14(18)16(20)21/h12-14H,3-11H2,1-2H3,(H,20,21)
InChIKeyXJNDHSYWGDUJTO-UHFFFAOYSA-N
XLogP1.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-amino-2-methylbutanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 80542423
1-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 61020096
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
1-(2-methylpentanoyl)piperidine-4-carboxylic acid
CID 43209769
1-[1-[2-(propan-2-ylamino)acetyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 61159988
1-[1-(dimethylcarbamoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 61195156
1-[1-(3-amino-2-methoxypropanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 106112353
(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid
CID 28734803
1-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 61020449
1-(4-propan-2-ylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 65056479
(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylic acid
CID 51892046
1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 61019409

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid (CID 61020562) is 1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid is CCCC(C)C(=O)N1CCC(N2CCCC2C(=O)O)CC1.
What is the InChIKey of 1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is XJNDHSYWGDUJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-5-12(2)15(19)17-10-7-13(8-11-17)18-9-4-6-14(18)16(20)21/h12-14H,3-11H2,1-2H3,(H,20,21).
What are the key properties of 1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid?
1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61020562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).