tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate

C17H24BrFN2O4S — CID 170640067

IUPACtert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(CBr)c2)C[C@H]1F
InChIInChI=1S/C17H24BrFN2O4S/c1-17(2,3)25-16(22)20-15-7-8-21(11-14(15)19)26(23,24)13-6-4-5-12(9-13)10-18/h4-6,9,14-15H,7-8,10-11H2,1-3H3,(H,20,22)/t14-,15?/m1/s1
InChIKeyHUJYENRNJMRTHO-GICMACPYSA-N
MW451.36 g/mol
LogP3.21
Rot. Bonds4

About tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate

tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate (PubChem CID 170640067) has the molecular formula C17H24BrFN2O4S and a molecular weight of 451.36 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate
PubChem CID170640067
Molecular FormulaC17H24BrFN2O4S
Molecular Weight451.36 g/mol
Exact Mass450.06
IUPAC Nametert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(CBr)c2)C[C@H]1F
InChIInChI=1S/C17H24BrFN2O4S/c1-17(2,3)25-16(22)20-15-7-8-21(11-14(15)19)26(23,24)13-6-4-5-12(9-13)10-18/h4-6,9,14-15H,7-8,10-11H2,1-3H3,(H,20,22)/t14-,15?/m1/s1
InChIKeyHUJYENRNJMRTHO-GICMACPYSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
CID 176655631
tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate
CID 140892893
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate
CID 97174304
tert-butyl N-[1-(3-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 45106440
ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 142526639
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-[3-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 170639448
tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 97171763
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
CID 170855227
2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 71060123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate (CID 170640067) is tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(CBr)c2)C[C@H]1F.
What is the InChIKey of tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate?
The InChIKey is HUJYENRNJMRTHO-GICMACPYSA-N. The full InChI is InChI=1S/C17H24BrFN2O4S/c1-17(2,3)25-16(22)20-15-7-8-21(11-14(15)19)26(23,24)13-6-4-5-12(9-13)10-18/h4-6,9,14-15H,7-8,10-11H2,1-3H3,(H,20,22)/t14-,15?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate?
tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate has a molecular weight of 451.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 170640067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).