1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid

C14H21N3O3 — CID 63136275

IUPAC1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)N(CCC#N)C2CC2)C1
InChIInChI=1S/C14H21N3O3/c1-14(12(18)19)6-2-8-16(10-14)13(20)17(9-3-7-15)11-4-5-11/h11H,2-6,8-10H2,1H3,(H,18,19)
InChIKeyJKHJHIBIWUHDPK-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.67
Rot. Bonds4

About 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid

1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 63136275) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID63136275
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)N(CCC#N)C2CC2)C1
InChIInChI=1S/C14H21N3O3/c1-14(12(18)19)6-2-8-16(10-14)13(20)17(9-3-7-15)11-4-5-11/h11H,2-6,8-10H2,1H3,(H,18,19)
InChIKeyJKHJHIBIWUHDPK-UHFFFAOYSA-N
XLogP1.67
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147117
1-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136781
1-[butyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149168
3-methyl-1-[methyl(propyl)carbamoyl]piperidine-3-carboxylic acid
CID 63136057
1-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63228492
(3R)-1-[2-cyanoethyl(cyclopropyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120227
1-[cyclohexyl(ethyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145564
1-[cyclopropyl(2-methylpropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 55165966
1-(dimethylcarbamoyl)-3-methylpiperidine-3-carboxylic acid
CID 63136050
1-[butyl(cyclopropyl)carbamoyl]-3-ethylpiperidine-3-carboxylic acid
CID 63136624
3-methyl-1-[methyl(pentan-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 63135754
1-[(2-amino-2-oxoethyl)-methylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135703

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid (CID 63136275) is 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)N(CCC#N)C2CC2)C1.
What is the InChIKey of 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is JKHJHIBIWUHDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(12(18)19)6-2-8-16(10-14)13(20)17(9-3-7-15)11-4-5-11/h11H,2-6,8-10H2,1H3,(H,18,19).
What are the key properties of 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63136275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).