tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate

C15H20BrFN2O4S — CID 140892893

IUPACtert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)C[C@H]1F
InChIInChI=1S/C15H20BrFN2O4S/c1-15(2,3)23-14(20)18-13-9-19(8-12(13)17)24(21,22)11-6-4-10(16)5-7-11/h4-7,12-13H,8-9H2,1-3H3,(H,18,20)/t12-,13-/m1/s1
InChIKeyKIWWIDKGZNJRAL-CHWSQXEVSA-N
MW423.30 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate (PubChem CID 140892893) has the molecular formula C15H20BrFN2O4S and a molecular weight of 423.30 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate
PubChem CID140892893
Molecular FormulaC15H20BrFN2O4S
Molecular Weight423.30 g/mol
Exact Mass422.03
IUPAC Nametert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)C[C@H]1F
InChIInChI=1S/C15H20BrFN2O4S/c1-15(2,3)23-14(20)18-13-9-19(8-12(13)17)24(21,22)11-6-4-10(16)5-7-11/h4-7,12-13H,8-9H2,1-3H3,(H,18,20)/t12-,13-/m1/s1
InChIKeyKIWWIDKGZNJRAL-CHWSQXEVSA-N
XLogP2.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-[3-(bromomethyl)phenyl]sulfonyl-3-fluoropiperidin-4-yl]carbamate
CID 170640067
(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 68804723
tert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
CID 176655631
tert-butyl N-[1-(4-bromophenyl)sulfonyl-4-(hydroxymethyl)piperidin-4-yl]carbamate
CID 86695697
tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
CID 172878388
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136
tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate
CID 155385811
tert-butyl N-[1-[3-bromo-4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 177048691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate (CID 140892893) is tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)C[C@H]1F.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate?
The InChIKey is KIWWIDKGZNJRAL-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H20BrFN2O4S/c1-15(2,3)23-14(20)18-13-9-19(8-12(13)17)24(21,22)11-6-4-10(16)5-7-11/h4-7,12-13H,8-9H2,1-3H3,(H,18,20)/t12-,13-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate has a molecular weight of 423.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate is sourced from PubChem (CID 140892893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).