tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate

C16H23FN2O4S — CID 66560214

IUPACtert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C16H23FN2O4S/c1-11-5-6-13(9-14(11)17)24(21,22)18-12-7-8-19(10-12)15(20)23-16(2,3)4/h5-6,9,12,18H,7-8,10H2,1-4H3/t12-/m1/s1
InChIKeyXJYRAYDHENEIBJ-GFCCVEGCSA-N
MW358.44 g/mol
LogP2.42
Rot. Bonds3

About tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 66560214) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID66560214
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Nametert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1F
InChIInChI=1S/C16H23FN2O4S/c1-11-5-6-13(9-14(11)17)24(21,22)18-12-7-8-19(10-12)15(20)23-16(2,3)4/h5-6,9,12,18H,7-8,10H2,1-4H3/t12-/m1/s1
InChIKeyXJYRAYDHENEIBJ-GFCCVEGCSA-N
XLogP2.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 166967917
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate
CID 60539981
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
4-fluoro-N-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]benzenesulfonamide
CID 34342091
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
tert-butyl 3-[(2-fluorophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629714
tert-butyl (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 97171763
N-(1-acetylpiperidin-4-yl)-3,4-dimethylbenzenesulfonamide
CID 18141492
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate (CID 66560214) is tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1F.
What is the InChIKey of tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is XJYRAYDHENEIBJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-11-5-6-13(9-14(11)17)24(21,22)18-12-7-8-19(10-12)15(20)23-16(2,3)4/h5-6,9,12,18H,7-8,10H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66560214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).