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

C24H32N4O3 — CID 118297944

IUPACoxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)OC2CCOC2)C1
InChIInChI=1S/C24H32N4O3/c25-10-9-24(16-27(17-24)23(29)31-20-8-13-30-15-20)28-11-6-19(7-12-28)26-22-14-21(22)18-4-2-1-3-5-18/h1-5,19-22,26H,6-9,11-17H2/t20?,21?,22-/m1/s1
InChIKeyPBIIJKHGLMDFPV-LZBANZJXSA-N
MW424.55 g/mol
LogP2.49
Rot. Bonds6

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

oxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 118297944) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is oxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nameoxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate
PubChem CID118297944
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Nameoxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)OC2CCOC2)C1
InChIInChI=1S/C24H32N4O3/c25-10-9-24(16-27(17-24)23(29)31-20-8-13-30-15-20)28-11-6-19(7-12-28)26-22-14-21(22)18-4-2-1-3-5-18/h1-5,19-22,26H,6-9,11-17H2/t20?,21?,22-/m1/s1
InChIKeyPBIIJKHGLMDFPV-LZBANZJXSA-N
XLogP2.49
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

US9994546, Example 8
CID 118292305
US9994546, Example 22
CID 118292330
US9994546, Example 41
CID 118292370
US9994546, Example 76
CID 118297890
US9994546, Example 88
CID 118297897
US9994546, Example 114
CID 118297901
US9994546, Example 108
CID 118297942
US9994546, Example 115
CID 118297948
Allyl({1-[3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl}methyl)(trans-2-phenylcyclopropyl)carbamate
CID 118292239
2-[1-(oxolan-3-yl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292260
Tert-butyl 3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidine-1-carboxylate
CID 118292263
Tert-butyl 3-(cyanomethyl)-3-{4-[(trans-2-phenylcyclopropyl)amino]piperidin-1-yl}azetidine-1-carboxylate
CID 118292266

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of oxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate (CID 118297944) is oxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for oxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for oxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate is N#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)OC2CCOC2)C1.
What is the InChIKey of oxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate?
The InChIKey is PBIIJKHGLMDFPV-LZBANZJXSA-N. The full InChI is InChI=1S/C24H32N4O3/c25-10-9-24(16-27(17-24)23(29)31-20-8-13-30-15-20)28-11-6-19(7-12-28)26-22-14-21(22)18-4-2-1-3-5-18/h1-5,19-22,26H,6-9,11-17H2/t20?,21?,22-/m1/s1.
What are the key properties of oxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate?
oxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 3-(cyanomethyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118297944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).