tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate

C17H23ClN4O3 — CID 136656618

IUPACtert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1CCC(c2noc(-c3cc(Cl)c[nH]3)n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23ClN4O3/c1-10-5-6-11(9-22(10)16(23)24-17(2,3)4)14-20-15(25-21-14)13-7-12(18)8-19-13/h7-8,10-11,19H,5-6,9H2,1-4H3
InChIKeyNMMUQGRGSVLOAE-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.22
Rot. Bonds2

About tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate

tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate (PubChem CID 136656618) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate
PubChem CID136656618
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Nametert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1CCC(c2noc(-c3cc(Cl)c[nH]3)n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23ClN4O3/c1-10-5-6-11(9-22(10)16(23)24-17(2,3)4)14-20-15(25-21-14)13-7-12(18)8-19-13/h7-8,10-11,19H,5-6,9H2,1-4H3
InChIKeyNMMUQGRGSVLOAE-UHFFFAOYSA-N
XLogP4.22
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

(3-fluoro-2-methoxy-4-pyridinyl)-[2-methyl-5-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 136593537
tert-butyl 5-[3-(4-chloro-1H-pyrrol-2-yl)-3-oxopropanimidoyl]-2-methylpiperidine-1-carboxylate
CID 90924220
tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate
CID 90335364
tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 91809727
tert-butyl (2R,4R)-4-[5-(1-cyclobutyl-2,3-dihydroindazol-6-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate
CID 142520791
tert-butyl (2R,4R)-4-[5-(1-cyclobutyl-2,3-dihydroindazol-6-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate;ethane
CID 142520790
tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 70385740
tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
CID 123705436
tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 118638107
tert-butyl N-[(1R)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139330971
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758
tert-butyl 3-[5-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
CID 130454511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate (CID 136656618) is tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate is CC1CCC(c2noc(-c3cc(Cl)c[nH]3)n2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate?
The InChIKey is NMMUQGRGSVLOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O3/c1-10-5-6-11(9-22(10)16(23)24-17(2,3)4)14-20-15(25-21-14)13-7-12(18)8-19-13/h7-8,10-11,19H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate?
tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate has a molecular weight of 366.85 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 136656618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).