(3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

C19H24N2O3 — CID 31711675

IUPAC(3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCC(C)(C)C(=O)N1CCC(C(=O)OCc2cccc(C#N)c2)CC1
InChIInChI=1S/C19H24N2O3/c1-19(2,3)18(23)21-9-7-16(8-10-21)17(22)24-13-15-6-4-5-14(11-15)12-20/h4-6,11,16H,7-10,13H2,1-3H3
InChIKeyWGAAATJCHWEGGW-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.89
Rot. Bonds3

About (3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

(3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (PubChem CID 31711675) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
PubChem CID31711675
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCC(C)(C)C(=O)N1CCC(C(=O)OCc2cccc(C#N)c2)CC1
InChIInChI=1S/C19H24N2O3/c1-19(2,3)18(23)21-9-7-16(8-10-21)17(22)24-13-15-6-4-5-14(11-15)12-20/h4-6,11,16H,7-10,13H2,1-3H3
InChIKeyWGAAATJCHWEGGW-UHFFFAOYSA-N
XLogP2.89
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-cyanophenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843748
naphthalen-1-ylmethyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711326
(3-ethylphenyl)methyl cyclopropanecarboxylate
CID 137495375
tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
CID 80710523
benzyl 1-cyanopiperidine-4-carboxylate
CID 156541326
(3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646436
(3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61314737
methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 777600
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate
CID 60599748
3-chloro-4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]benzonitrile
CID 136529998
(4-cyanophenyl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635144

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (CID 31711675) is (3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is CC(C)(C)C(=O)N1CCC(C(=O)OCc2cccc(C#N)c2)CC1.
What is the InChIKey of (3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The InChIKey is WGAAATJCHWEGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-19(2,3)18(23)21-9-7-16(8-10-21)17(22)24-13-15-6-4-5-14(11-15)12-20/h4-6,11,16H,7-10,13H2,1-3H3.
What are the key properties of (3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
(3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 31711675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).