methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate

C12H18N2O3 — CID 113330465

IUPACmethyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate
SMILESCCC(C#N)C(=O)N1CCCCC1C(=O)OC
InChIInChI=1S/C12H18N2O3/c1-3-9(8-13)11(15)14-7-5-4-6-10(14)12(16)17-2/h9-10H,3-7H2,1-2H3
InChIKeyQEZVFENMFWYXPT-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.09
Rot. Bonds3

About methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate

methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate (PubChem CID 113330465) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate
PubChem CID113330465
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate
SMILESCCC(C#N)C(=O)N1CCCCC1C(=O)OC
InChIInChI=1S/C12H18N2O3/c1-3-9(8-13)11(15)14-7-5-4-6-10(14)12(16)17-2/h9-10H,3-7H2,1-2H3
InChIKeyQEZVFENMFWYXPT-UHFFFAOYSA-N
XLogP1.09
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-aminobutanoyl)piperidine-2-carboxylate
CID 60938498
methyl 1-(2,2-difluoroacetyl)piperidine-2-carboxylate
CID 103514360
methyl (2R)-1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 79832824
methyl 1-[2-methyl-3-(methylamino)propanoyl]piperidine-2-carboxylate
CID 79202285
methyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 115280159
methyl 1-(2-ethylhexanoyl)piperidine-2-carboxylate
CID 113330634
methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate
CID 62855013
methyl (2R)-1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 79833510
methyl 1-(2,2-dicyclopropylacetyl)piperidine-2-carboxylate
CID 112745083
methyl (2R)-1-(cyclopentanecarbonyl)piperidine-2-carboxylate
CID 79833170
3-(2-methoxycarbonylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897501
methyl 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 18411452

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate (CID 113330465) is methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate is CCC(C#N)C(=O)N1CCCCC1C(=O)OC.
What is the InChIKey of methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate?
The InChIKey is QEZVFENMFWYXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-9(8-13)11(15)14-7-5-4-6-10(14)12(16)17-2/h9-10H,3-7H2,1-2H3.
What are the key properties of methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate?
methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 113330465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).