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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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).