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

C21H28N4O2 — CID 118292305

IUPACmethyl 3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(CC#N)(N2CCC(NC3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H28N4O2/c1-27-20(26)24-14-21(15-24,9-10-22)25-11-7-17(8-12-25)23-19-13-18(19)16-5-3-2-4-6-16/h2-6,17-19,23H,7-9,11-15H2,1H3
InChIKeyDQDYFFXIISPDLN-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.33
Rot. Bonds5

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

methyl 3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 118292305) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidine-1-carboxylate
PubChem CID118292305
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Namemethyl 3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(CC#N)(N2CCC(NC3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C21H28N4O2/c1-27-20(26)24-14-21(15-24,9-10-22)25-11-7-17(8-12-25)23-19-13-18(19)16-5-3-2-4-6-16/h2-6,17-19,23H,7-9,11-15H2,1H3
InChIKeyDQDYFFXIISPDLN-UHFFFAOYSA-N
XLogP2.33
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.33
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]piperidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidine-1-carboxylate (CID 118292305) is methyl 3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidine-1-carboxylate is COC(=O)N1CC(CC#N)(N2CCC(NC3CC3c3ccccc3)CC2)C1.
What is the InChIKey of methyl 3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidine-1-carboxylate?
The InChIKey is DQDYFFXIISPDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-20(26)24-14-21(15-24,9-10-22)25-11-7-17(8-12-25)23-19-13-18(19)16-5-3-2-4-6-16/h2-6,17-19,23H,7-9,11-15H2,1H3.
What are the key properties of methyl 3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidine-1-carboxylate?
methyl 3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 2.33, 5 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]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118292305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).