1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid

C15H25N3O3 — CID 114430303

IUPAC1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)N(CCC#N)C(C)C)C(C(=O)O)C1
InChIInChI=1S/C15H25N3O3/c1-4-12-6-9-18(13(10-12)14(19)20)15(21)17(11(2)3)8-5-7-16/h11-13H,4-6,8-10H2,1-3H3,(H,19,20)
InChIKeyNXURFLXPXPQKBA-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.31
Rot. Bonds5

About 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid

1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114430303) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid
PubChem CID114430303
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)N(CCC#N)C(C)C)C(C(=O)O)C1
InChIInChI=1S/C15H25N3O3/c1-4-12-6-9-18(13(10-12)14(19)20)15(21)17(11(2)3)8-5-7-16/h11-13H,4-6,8-10H2,1-3H3,(H,19,20)
InChIKeyNXURFLXPXPQKBA-UHFFFAOYSA-N
XLogP2.31
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid (CID 114430303) is 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(C(=O)N(CCC#N)C(C)C)C(C(=O)O)C1.
What is the InChIKey of 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is NXURFLXPXPQKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-12-6-9-18(13(10-12)14(19)20)15(21)17(11(2)3)8-5-7-16/h11-13H,4-6,8-10H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid?
1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114430303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).