tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane

C20H35N3O4S — CID 145127359

IUPACtert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane
SMILESCC.Cn1nc(C2CC2)cc1S(=O)(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29N3O4S.C2H6/c1-18(2,3)25-17(22)21-9-7-13(8-10-21)12-26(23,24)16-11-15(14-5-6-14)19-20(16)4;1-2/h11,13-14H,5-10,12H2,1-4H3;1-2H3
InChIKeyYMKBIPPLLQCTRC-UHFFFAOYSA-N
MW413.58 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane

tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane (PubChem CID 145127359) has the molecular formula C20H35N3O4S and a molecular weight of 413.58 g/mol. Its IUPAC name is tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane
PubChem CID145127359
Molecular FormulaC20H35N3O4S
Molecular Weight413.58 g/mol
Exact Mass413.23
IUPAC Nametert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane
SMILESCC.Cn1nc(C2CC2)cc1S(=O)(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29N3O4S.C2H6/c1-18(2,3)25-17(22)21-9-7-13(8-10-21)12-26(23,24)16-11-15(14-5-6-14)19-20(16)4;1-2/h11,13-14H,5-10,12H2,1-4H3;1-2H3
InChIKeyYMKBIPPLLQCTRC-UHFFFAOYSA-N
XLogP3.74
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 165440433
tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630392
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate
CID 169408101
tert-butyl 4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylate;hydrofluoride
CID 145127382
tert-butyl 4-(cyclopropylmethylsulfonyl)piperidine-1-carboxylate
CID 86660374
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97176154
tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630380
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
CID 129139631
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
CID 123647865
tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 71634203

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane (CID 145127359) is tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane is CC.Cn1nc(C2CC2)cc1S(=O)(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane?
The InChIKey is YMKBIPPLLQCTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S.C2H6/c1-18(2,3)25-17(22)21-9-7-13(8-10-21)12-26(23,24)16-11-15(14-5-6-14)19-20(16)4;1-2/h11,13-14H,5-10,12H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane has a molecular weight of 413.58 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 145127359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).