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

C22H30N4O2 — CID 118292371

IUPACmethyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(CC#N)(N2CCC(CN[C@@H]3C[C@H]3c3ccccc3)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/t19-,20+/m0/s1
InChIKeyKSSGLLPOBYMBQL-VQTJNVASSA-N
MW382.51 g/mol
LogP2.58
Rot. Bonds6

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

methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 118292371) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate
PubChem CID118292371
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Namemethyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(CC#N)(N2CCC(CN[C@@H]3C[C@H]3c3ccccc3)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/t19-,20+/m0/s1
InChIKeyKSSGLLPOBYMBQL-VQTJNVASSA-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

Analyze methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylic acid
CID 139450713
2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 150748393
4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile
CID 118292480
2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile
CID 118292234
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
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
2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile
CID 118297866
2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
CID 118292422
2-[1-[(3S)-oxolane-3-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118297948
2-[1-(morpholine-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 149075238
2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 163633621

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate (CID 118292371) is methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate is COC(=O)N1CC(CC#N)(N2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)C1.
What is the InChIKey of methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate?
The InChIKey is KSSGLLPOBYMBQL-VQTJNVASSA-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/t19-,20+/m0/s1.
What are the key properties of methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate?
methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-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-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118292371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).