tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate

C15H19BrF2N2O4S — CID 166174761

IUPACtert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2cc(Br)c(F)cc2F)C1
InChIInChI=1S/C15H19BrF2N2O4S/c1-15(2,3)24-14(21)19-9-4-5-20(8-9)25(22,23)13-6-10(16)11(17)7-12(13)18/h6-7,9H,4-5,8H2,1-3H3,(H,19,21)/t9-/m0/s1
InChIKeyGNKUHDGUBJYWQX-VIFPVBQESA-N
MW441.29 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate (PubChem CID 166174761) has the molecular formula C15H19BrF2N2O4S and a molecular weight of 441.29 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate
PubChem CID166174761
Molecular FormulaC15H19BrF2N2O4S
Molecular Weight441.29 g/mol
Exact Mass440.02
IUPAC Nametert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2cc(Br)c(F)cc2F)C1
InChIInChI=1S/C15H19BrF2N2O4S/c1-15(2,3)24-14(21)19-9-4-5-20(8-9)25(22,23)13-6-10(16)11(17)7-12(13)18/h6-7,9H,4-5,8H2,1-3H3,(H,19,21)/t9-/m0/s1
InChIKeyGNKUHDGUBJYWQX-VIFPVBQESA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonylpyrrolidin-3-yl]carbamate
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tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
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2-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylbenzoic acid
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tert-butyl N-[1-[3-bromo-4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 177048691
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-3-yl]carbamate
CID 97007657
tert-butyl N-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate (CID 166174761) is tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2cc(Br)c(F)cc2F)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate?
The InChIKey is GNKUHDGUBJYWQX-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19BrF2N2O4S/c1-15(2,3)24-14(21)19-9-4-5-20(8-9)25(22,23)13-6-10(16)11(17)7-12(13)18/h6-7,9H,4-5,8H2,1-3H3,(H,19,21)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate has a molecular weight of 441.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 166174761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).