tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate

C18H23N3O3 — CID 125499727

IUPACtert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(C#N)CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C18H23N3O3/c1-17(2,3)24-15(22)18(13-19)9-11-21(12-10-18)16(23)20-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3,(H,20,23)
InChIKeyHBRNCPYEEGDQHA-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate

tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate (PubChem CID 125499727) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate
PubChem CID125499727
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nametert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(C#N)CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C18H23N3O3/c1-17(2,3)24-15(22)18(13-19)9-11-21(12-10-18)16(23)20-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3,(H,20,23)
InChIKeyHBRNCPYEEGDQHA-UHFFFAOYSA-N
XLogP3.17
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
tert-butyl N-[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 110874414
4-(2,2-dimethylpropyl)-N-phenylpiperazine-1-carboxamide
CID 110290716
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
4-cyano-N-(3-iodophenyl)-4-phenylpiperidine-1-carboxamide
CID 3717988
N-(4-acetylphenyl)-4-cyano-4-methylpiperidine-1-carboxamide
CID 103993105
tert-butyl 4-cyano-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 59322280
methyl 1-acetyl-4-cyanopiperidine-4-carboxylate
CID 23447453
tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322301
1-acetyl-4-anilinopiperidine-4-carboxylic acid
CID 114239013
4-(2-bromophenyl)-N-phenylpiperazine-1-carboxamide
CID 113079371
4-(4-cyanophenyl)-N-phenylpiperazine-1-carboxamide
CID 113081072

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate (CID 125499727) is tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate is CC(C)(C)OC(=O)C1(C#N)CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is HBRNCPYEEGDQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-17(2,3)24-15(22)18(13-19)9-11-21(12-10-18)16(23)20-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate?
tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 125499727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).