methyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate

C22H30N4O2 — CID 118292370

IUPACmethyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(CC#N)(N2CCC(CNC3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C22H30N4O2/c1-28-21(27)25-15-22(16-25,9-10-23)26-11-7-17(8-12-26)14-24-20-13-19(20)18-5-3-2-4-6-18/h2-6,17,19-20,24H,7-9,11-16H2,1H3
InChIKeyKSSGLLPOBYMBQL-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.58
Rot. Bonds6

About methyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate

methyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 118292370) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is methyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate
PubChem CID118292370
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Namemethyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(CC#N)(N2CCC(CNC3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C22H30N4O2/c1-28-21(27)25-15-22(16-25,9-10-23)26-11-7-17(8-12-26)14-24-20-13-19(20)18-5-3-2-4-6-18/h2-6,17,19-20,24H,7-9,11-16H2,1H3
InChIKeyKSSGLLPOBYMBQL-UHFFFAOYSA-N
XLogP2.58
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate (CID 118292370) is methyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate is COC(=O)N1CC(CC#N)(N2CCC(CNC3CC3c3ccccc3)CC2)C1.
What is the InChIKey of methyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate?
The InChIKey is KSSGLLPOBYMBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-28-21(27)25-15-22(16-25,9-10-23)26-11-7-17(8-12-26)14-24-20-13-19(20)18-5-3-2-4-6-18/h2-6,17,19-20,24H,7-9,11-16H2,1H3.
What are the key properties of methyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate?
methyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 382.51 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyanomethyl)-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118292370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).