tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate

C22H31N3O2 — CID 118290169

IUPACtert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(CNC2CC2c2ccccc2)CC1
InChIInChI=1S/C22H31N3O2/c1-21(2,3)27-20(26)25-13-10-22(9-12-23,11-14-25)16-24-19-15-18(19)17-7-5-4-6-8-17/h4-8,18-19,24H,9-11,13-16H2,1-3H3
InChIKeyZLBZJYJWNMJTAF-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 118290169) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
PubChem CID118290169
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(CNC2CC2c2ccccc2)CC1
InChIInChI=1S/C22H31N3O2/c1-21(2,3)27-20(26)25-13-10-22(9-12-23,11-14-25)16-24-19-15-18(19)17-7-5-4-6-8-17/h4-8,18-19,24H,9-11,13-16H2,1-3H3
InChIKeyZLBZJYJWNMJTAF-UHFFFAOYSA-N
XLogP4.06
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118319880
tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118290135
tert-butyl 4-[[[(2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 138722566
tert-butyl 4-[[[(1S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 70810888
3-[3-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile
CID 118302854
[4-(methoxymethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 118290857
4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid
CID 130453400
tert-butyl 2-[[[(1S)-2-phenylcyclopropyl]amino]methyl]morpholine-4-carboxylate
CID 70810940
4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422500
tert-butyl 1-[[4-(cyclobutylmethoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 118290786
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
(4-fluorophenyl)methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 130453404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate (CID 118290169) is tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(CNC2CC2c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is ZLBZJYJWNMJTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-21(2,3)27-20(26)25-13-10-22(9-12-23,11-14-25)16-24-19-15-18(19)17-7-5-4-6-8-17/h4-8,18-19,24H,9-11,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118290169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).