(3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid

C11H17N3O3 — CID 81120881

IUPAC(3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCN(CCC#N)C(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H17N3O3/c1-13(6-3-5-12)11(17)14-7-2-4-9(8-14)10(15)16/h9H,2-4,6-8H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyJDNHJFMCSQMDNV-SECBINFHSA-N
MW239.27 g/mol
LogP0.75
Rot. Bonds3

About (3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid

(3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 81120881) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID81120881
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCN(CCC#N)C(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H17N3O3/c1-13(6-3-5-12)11(17)14-7-2-4-9(8-14)10(15)16/h9H,2-4,6-8H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyJDNHJFMCSQMDNV-SECBINFHSA-N
XLogP0.75
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120227
1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]piperidine-3-carboxylic acid
CID 63286603
(3R)-1-[3-(dimethylamino)propyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120822
(3S)-1-[cyclobutylmethyl(methyl)carbamoyl]piperidine-3-carboxylic acid
CID 81126254
1-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 79385471
1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63032762
(3S)-1-[methyl(oxan-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
CID 81126391
(3R)-1-(dipropylcarbamoyl)piperidine-3-carboxylic acid
CID 28512445
1-[[1-(dimethylamino)cyclobutyl]methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 105419749
1-[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 114950906
1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55171533
1-[cyclopropyl(propyl)carbamoyl]piperidine-3-carboxylic acid
CID 43270721

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid (CID 81120881) is (3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid is CN(CCC#N)C(=O)N1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is JDNHJFMCSQMDNV-SECBINFHSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-13(6-3-5-12)11(17)14-7-2-4-9(8-14)10(15)16/h9H,2-4,6-8H2,1H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid?
(3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-cyanoethyl(methyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81120881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).