1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid

C13H21N3O3 — CID 63228492

IUPAC1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC(CC#N)N(C)C(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C13H21N3O3/c1-10(5-7-14)15(3)12(19)16-8-4-6-13(2,9-16)11(17)18/h10H,4-6,8-9H2,1-3H3,(H,17,18)
InChIKeySYNXWKMVYBLNJG-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.53
Rot. Bonds3

About 1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid

1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 63228492) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID63228492
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC(CC#N)N(C)C(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C13H21N3O3/c1-10(5-7-14)15(3)12(19)16-8-4-6-13(2,9-16)11(17)18/h10H,4-6,8-9H2,1-3H3,(H,17,18)
InChIKeySYNXWKMVYBLNJG-UHFFFAOYSA-N
XLogP1.53
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid (CID 63228492) is 1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid is CC(CC#N)N(C)C(=O)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is SYNXWKMVYBLNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10(5-7-14)15(3)12(19)16-8-4-6-13(2,9-16)11(17)18/h10H,4-6,8-9H2,1-3H3,(H,17,18).
What are the key properties of 1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63228492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).