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

C14H23N3O3 — CID 63124654

IUPAC1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC(C)N(CCC#N)C(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C14H23N3O3/c1-11(2)17(8-4-7-15)13(20)16-9-5-14(3,6-10-16)12(18)19/h11H,4-6,8-10H2,1-3H3,(H,18,19)
InChIKeyDUJMKYKPQVOIAP-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.92
Rot. Bonds4

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

1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 63124654) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID63124654
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC(C)N(CCC#N)C(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C14H23N3O3/c1-11(2)17(8-4-7-15)13(20)16-9-5-14(3,6-10-16)12(18)19/h11H,4-6,8-10H2,1-3H3,(H,18,19)
InChIKeyDUJMKYKPQVOIAP-UHFFFAOYSA-N
XLogP1.92
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[ethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 55179110
1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147117
1-[butan-2-yl(ethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 55179302
N-(2-cyanoethyl)-4-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 63121904
1-[2-cyanoethyl(cyclopropyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136275
1-(aminomethyl)-N-(2-cyanoethyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 115452269
1-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146995
4-[(4-ethyl-4-methylpiperidine-1-carbonyl)-propan-2-ylamino]butanoic acid
CID 63162238
1-(2,2-difluoroacetyl)-4-methylpiperidine-4-carboxylic acid
CID 103513272
N-(cyanomethyl)-4-methyl-N-propan-2-ylpiperidine-1-carboxamide
CID 79159255
2-(1-aminocyclopentyl)-N-(2-cyanoethyl)-N-propan-2-ylacetamide
CID 64685385
N-(2-cyanoethyl)-N-propan-2-yl-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107026383

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid (CID 63124654) is 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid is CC(C)N(CCC#N)C(=O)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is DUJMKYKPQVOIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-11(2)17(8-4-7-15)13(20)16-9-5-14(3,6-10-16)12(18)19/h11H,4-6,8-10H2,1-3H3,(H,18,19).
What are the key properties of 1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid?
1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 1.92, 4 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-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63124654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).