tert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate

C14H23FN4O4S — CID 176655639

IUPACtert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate
SMILESCn1cc(S(=O)(=O)N2CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C2)cn1
InChIInChI=1S/C14H23FN4O4S/c1-14(2,3)23-13(20)17-12-5-6-19(9-11(12)15)24(21,22)10-7-16-18(4)8-10/h7-8,11-12H,5-6,9H2,1-4H3,(H,17,20)/t11-,12+/m1/s1
InChIKeyNFQDSOICKPMENA-NEPJUHHUSA-N
MW362.43 g/mol
LogP1.05
Rot. Bonds3

About tert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate

tert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate (PubChem CID 176655639) has the molecular formula C14H23FN4O4S and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate
PubChem CID176655639
Molecular FormulaC14H23FN4O4S
Molecular Weight362.43 g/mol
Exact Mass362.14
IUPAC Nametert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate
SMILESCn1cc(S(=O)(=O)N2CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C2)cn1
InChIInChI=1S/C14H23FN4O4S/c1-14(2,3)23-13(20)17-12-5-6-19(9-11(12)15)24(21,22)10-7-16-18(4)8-10/h7-8,11-12H,5-6,9H2,1-4H3,(H,17,20)/t11-,12+/m1/s1
InChIKeyNFQDSOICKPMENA-NEPJUHHUSA-N
XLogP1.05
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate (CID 176655639) is tert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate is Cn1cc(S(=O)(=O)N2CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C2)cn1.
What is the InChIKey of tert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate?
The InChIKey is NFQDSOICKPMENA-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H23FN4O4S/c1-14(2,3)23-13(20)17-12-5-6-19(9-11(12)15)24(21,22)10-7-16-18(4)8-10/h7-8,11-12H,5-6,9H2,1-4H3,(H,17,20)/t11-,12+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate?
tert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate has a molecular weight of 362.43 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 176655639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).