tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate

C16H23BrN2O4S — CID 90892616

IUPACtert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCc1cc(Br)ccc1S(=O)(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23BrN2O4S/c1-11-9-12(17)5-6-14(11)24(21,22)19-8-7-13(10-19)18-15(20)23-16(2,3)4/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,20)/t13-/m1/s1
InChIKeyINXIWVQLJRZNQN-CYBMUJFWSA-N
MW419.34 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate (PubChem CID 90892616) has the molecular formula C16H23BrN2O4S and a molecular weight of 419.34 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate
PubChem CID90892616
Molecular FormulaC16H23BrN2O4S
Molecular Weight419.34 g/mol
Exact Mass418.06
IUPAC Nametert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCc1cc(Br)ccc1S(=O)(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23BrN2O4S/c1-11-9-12(17)5-6-14(11)24(21,22)19-8-7-13(10-19)18-15(20)23-16(2,3)4/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,20)/t13-/m1/s1
InChIKeyINXIWVQLJRZNQN-CYBMUJFWSA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 166174761
tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
CID 123962338
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
CID 166790176
tert-butyl N-[(3S)-1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 155425073
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67242852
1-(4-bromo-2-methylphenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120711384
tert-butyl N-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]carbamate
CID 71632034
1-(4-bromo-2-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15944015
1-(2,4-dibromophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300248

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate (CID 90892616) is tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate is Cc1cc(Br)ccc1S(=O)(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate?
The InChIKey is INXIWVQLJRZNQN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23BrN2O4S/c1-11-9-12(17)5-6-14(11)24(21,22)19-8-7-13(10-19)18-15(20)23-16(2,3)4/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,20)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate has a molecular weight of 419.34 g/mol, XLogP of 3.05, 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)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90892616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).