tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate

C19H25N3O4S — CID 67245848

IUPACtert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCc1cncc2cccc(S(=O)(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C19H25N3O4S/c1-13-10-20-11-14-6-5-7-16(17(13)14)27(24,25)22-9-8-15(12-22)21-18(23)26-19(2,3)4/h5-7,10-11,15H,8-9,12H2,1-4H3,(H,21,23)/t15-/m1/s1
InChIKeyZBIQPJFPSIZPLZ-OAHLLOKOSA-N
MW391.49 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate (PubChem CID 67245848) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
PubChem CID67245848
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nametert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCc1cncc2cccc(S(=O)(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C19H25N3O4S/c1-13-10-20-11-14-6-5-7-16(17(13)14)27(24,25)22-9-8-15(12-22)21-18(23)26-19(2,3)4/h5-7,10-11,15H,8-9,12H2,1-4H3,(H,21,23)/t15-/m1/s1
InChIKeyZBIQPJFPSIZPLZ-OAHLLOKOSA-N
XLogP2.83
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate (CID 67245848) is tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate is Cc1cncc2cccc(S(=O)(=O)N3CC[C@@H](NC(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate?
The InChIKey is ZBIQPJFPSIZPLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13-10-20-11-14-6-5-7-16(17(13)14)27(24,25)22-9-8-15(12-22)21-18(23)26-19(2,3)4/h5-7,10-11,15H,8-9,12H2,1-4H3,(H,21,23)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate has a molecular weight of 391.49 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67245848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).