tert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate

C24H34N4O2 — CID 118292266

IUPACtert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)C1
InChIInChI=1S/C24H34N4O2/c1-23(2,3)30-22(29)27-16-24(17-27,11-12-25)28-13-9-19(10-14-28)26-21-15-20(21)18-7-5-4-6-8-18/h4-8,19-21,26H,9-11,13-17H2,1-3H3/t20-,21+/m0/s1
InChIKeyLFYAKQKKLJGHFJ-LEWJYISDSA-N
MW410.56 g/mol
LogP3.50
Rot. Bonds5

About tert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 118292266) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate
PubChem CID118292266
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Nametert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)C1
InChIInChI=1S/C24H34N4O2/c1-23(2,3)30-22(29)27-16-24(17-27,11-12-25)28-13-9-19(10-14-28)26-21-15-20(21)18-7-5-4-6-8-18/h4-8,19-21,26H,9-11,13-17H2,1-3H3/t20-,21+/m0/s1
InChIKeyLFYAKQKKLJGHFJ-LEWJYISDSA-N
XLogP3.50
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate (CID 118292266) is tert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate?
The InChIKey is LFYAKQKKLJGHFJ-LEWJYISDSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-23(2,3)30-22(29)27-16-24(17-27,11-12-25)28-13-9-19(10-14-28)26-21-15-20(21)18-7-5-4-6-8-18/h4-8,19-21,26H,9-11,13-17H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118292266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).