(1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate

C21H35F2N5O3 — CID 154626067

IUPAC(1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(C3NOC(C4CCNC(N5CCC(F)(F)C5)C4)N3)CC2)CC1
InChIInChI=1S/C21H35F2N5O3/c1-20(5-6-20)30-19(29)27-9-3-14(4-10-27)17-25-18(31-26-17)15-2-8-24-16(12-15)28-11-7-21(22,23)13-28/h14-18,24-26H,2-13H2,1H3
InChIKeyODJFDJUJUKOVGH-UHFFFAOYSA-N
MW443.54 g/mol
LogP1.83
Rot. Bonds4

About (1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate (PubChem CID 154626067) has the molecular formula C21H35F2N5O3 and a molecular weight of 443.54 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
PubChem CID154626067
Molecular FormulaC21H35F2N5O3
Molecular Weight443.54 g/mol
Exact Mass443.27
IUPAC Name(1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(C3NOC(C4CCNC(N5CCC(F)(F)C5)C4)N3)CC2)CC1
InChIInChI=1S/C21H35F2N5O3/c1-20(5-6-20)30-19(29)27-9-3-14(4-10-27)17-25-18(31-26-17)15-2-8-24-16(12-15)28-11-7-21(22,23)13-28/h14-18,24-26H,2-13H2,1H3
InChIKeyODJFDJUJUKOVGH-UHFFFAOYSA-N
XLogP1.83
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(1-methylcyclopropyl) 4-[5-[1-(oxetan-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-c]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
CID 154625986
cyclobutyl-[4-[5-[2-(oxolan-3-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-yl]methanone
CID 148941330
methyl 4-[5-[5-fluoro-2-(oxolan-3-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
CID 154626016
tert-butyl 4-[5-[1-[(3R)-oxolan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindazol-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
CID 154626013
tert-butyl 4-[5-(2-fluoro-3-morpholin-4-ylcyclohexyl)-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
CID 152794763
tert-butyl 4-[5-[5-methyl-1-(oxetan-3-yl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
CID 154626066
propan-2-yl 4-[5-[1-(oxetan-3-yl)-2,3,3a,4,5,6,7,7a-octahydropyrazolo[4,3-b]pyridin-6-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate
CID 177106669
ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123970015
1-[4-[5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-yl]piperidine-4-carboxamide
CID 162965112
3-(3,3-difluoropyrrolidin-1-yl)-4,4-dimethylcyclohexan-1-ol
CID 165498565
fluoro 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate
CID 177326834
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate (CID 154626067) is (1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(C3NOC(C4CCNC(N5CCC(F)(F)C5)C4)N3)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate?
The InChIKey is ODJFDJUJUKOVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F2N5O3/c1-20(5-6-20)30-19(29)27-9-3-14(4-10-27)17-25-18(31-26-17)15-2-8-24-16(12-15)28-11-7-21(22,23)13-28/h14-18,24-26H,2-13H2,1H3.
What are the key properties of (1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[5-[2-(3,3-difluoropyrrolidin-1-yl)piperidin-4-yl]-1,2,4-oxadiazolidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154626067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).