[1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate

C14H19N3O2 — CID 167115889

IUPAC[1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OCC2(CC#N)CC2)CCC1C#N
InChIInChI=1S/C14H19N3O2/c1-11-9-17(7-2-12(11)8-16)13(18)19-10-14(3-4-14)5-6-15/h11-12H,2-5,7,9-10H2,1H3
InChIKeyWTRUDPRZWMKLBO-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.30
Rot. Bonds3

About [1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate

[1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate (PubChem CID 167115889) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is [1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate
PubChem CID167115889
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name[1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OCC2(CC#N)CC2)CCC1C#N
InChIInChI=1S/C14H19N3O2/c1-11-9-17(7-2-12(11)8-16)13(18)19-10-14(3-4-14)5-6-15/h11-12H,2-5,7,9-10H2,1H3
InChIKeyWTRUDPRZWMKLBO-UHFFFAOYSA-N
XLogP2.30
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate?
The IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate (CID 167115889) is [1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for [1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate?
The canonical SMILES for [1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate is CC1CN(C(=O)OCC2(CC#N)CC2)CCC1C#N.
What is the InChIKey of [1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate?
The InChIKey is WTRUDPRZWMKLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-11-9-17(7-2-12(11)8-16)13(18)19-10-14(3-4-14)5-6-15/h11-12H,2-5,7,9-10H2,1H3.
What are the key properties of [1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate?
[1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 167115889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).