methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate

C16H24N2O3 — CID 115534455

IUPACmethyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)C2(C#N)CCCCCC2)C1
InChIInChI=1S/C16H24N2O3/c1-21-14(19)13-7-6-10-18(11-13)15(20)16(12-17)8-4-2-3-5-9-16/h13H,2-11H2,1H3
InChIKeyDHZWQKRAUAWZDI-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.26
Rot. Bonds2

About methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate

methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate (PubChem CID 115534455) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate
PubChem CID115534455
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)C2(C#N)CCCCCC2)C1
InChIInChI=1S/C16H24N2O3/c1-21-14(19)13-7-6-10-18(11-13)15(20)16(12-17)8-4-2-3-5-9-16/h13H,2-11H2,1H3
InChIKeyDHZWQKRAUAWZDI-UHFFFAOYSA-N
XLogP2.26
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(1-cyanocyclopentanecarbonyl)piperidine-3-carboxylate
CID 60717254
Ethyl 1-(1-cyanocyclohexanecarbonyl)piperidine-3-carboxylate
CID 61459225
Ethyl 1-(2-cyano-2-ethylbutanoyl)piperidine-3-carboxylate
CID 61830182
Methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-4-carboxylate
CID 61830370
Methyl 3-[(1-cyanocycloheptanecarbonyl)-methylamino]propanoate
CID 61843003
Methyl 3-[(1-cyanocycloheptanecarbonyl)-methylamino]-2-methylpropanoate
CID 61843201
Ethyl 1-(cycloheptanecarbonyl)piperidine-3-carboxylate
CID 62588520
1-(Cycloheptanecarbonyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134271
1-(Cycloheptanecarbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63134428
1-(Cycloheptanecarbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63138101
1-cyano-N-methyl-N-(oxan-3-ylmethyl)cycloheptane-1-carboxamide
CID 63708142
1-[4-(Methoxymethyl)piperidine-1-carbonyl]cycloheptane-1-carbonitrile
CID 63979777

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate (CID 115534455) is methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)C2(C#N)CCCCCC2)C1.
What is the InChIKey of methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate?
The InChIKey is DHZWQKRAUAWZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-21-14(19)13-7-6-10-18(11-13)15(20)16(12-17)8-4-2-3-5-9-16/h13H,2-11H2,1H3.
What are the key properties of methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate?
methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 115534455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).