2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

C25H32N4O4 — CID 91037252

IUPAC2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)C1CC(C(=O)O)CCN1c1nc(CN2CCCC2=O)c(C(=O)C2CC2)cc1C#N
InChIInChI=1S/C25H32N4O4/c1-25(2,3)20-12-16(24(32)33)8-10-29(20)23-17(13-26)11-18(22(31)15-6-7-15)19(27-23)14-28-9-4-5-21(28)30/h11,15-16,20H,4-10,12,14H2,1-3H3,(H,32,33)
InChIKeyXWSUYSYKUFYMSF-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.38
Rot. Bonds6

About 2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 91037252) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID91037252
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)C1CC(C(=O)O)CCN1c1nc(CN2CCCC2=O)c(C(=O)C2CC2)cc1C#N
InChIInChI=1S/C25H32N4O4/c1-25(2,3)20-12-16(24(32)33)8-10-29(20)23-17(13-26)11-18(22(31)15-6-7-15)19(27-23)14-28-9-4-5-21(28)30/h11,15-16,20H,4-10,12,14H2,1-3H3,(H,32,33)
InChIKeyXWSUYSYKUFYMSF-UHFFFAOYSA-N
XLogP3.38
TPSA114.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 91037252) is 2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is CC(C)(C)C1CC(C(=O)O)CCN1c1nc(CN2CCCC2=O)c(C(=O)C2CC2)cc1C#N.
What is the InChIKey of 2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is XWSUYSYKUFYMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-25(2,3)20-12-16(24(32)33)8-10-29(20)23-17(13-26)11-18(22(31)15-6-7-15)19(27-23)14-28-9-4-5-21(28)30/h11,15-16,20H,4-10,12,14H2,1-3H3,(H,32,33).
What are the key properties of 2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 452.56 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91037252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).