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

C18H21Cl2N3O4S — CID 86627809

IUPACtert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3c(Cl)ncc(Cl)c23)C1
InChIInChI=1S/C18H21Cl2N3O4S/c1-18(2,3)27-17(24)22-11-7-8-23(10-11)28(25,26)14-6-4-5-12-15(14)13(19)9-21-16(12)20/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,24)/t11-/m1/s1
InChIKeyVTMCQJGPDRKZFU-LLVKDONJSA-N
MW446.36 g/mol
LogP3.83
Rot. Bonds3

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

tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate (PubChem CID 86627809) has the molecular formula C18H21Cl2N3O4S and a molecular weight of 446.36 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
PubChem CID86627809
Molecular FormulaC18H21Cl2N3O4S
Molecular Weight446.36 g/mol
Exact Mass445.06
IUPAC Nametert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3c(Cl)ncc(Cl)c23)C1
InChIInChI=1S/C18H21Cl2N3O4S/c1-18(2,3)27-17(24)22-11-7-8-23(10-11)28(25,26)14-6-4-5-12-15(14)13(19)9-21-16(12)20/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,24)/t11-/m1/s1
InChIKeyVTMCQJGPDRKZFU-LLVKDONJSA-N
XLogP3.83
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)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-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
tert-butyl N-[2-[[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243828
tert-butyl N-[2-[[1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243830
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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tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate
CID 87322379
tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate
CID 102557831
tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71632038
tert-butyl N-[1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate (CID 86627809) is tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3c(Cl)ncc(Cl)c23)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate?
The InChIKey is VTMCQJGPDRKZFU-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21Cl2N3O4S/c1-18(2,3)27-17(24)22-11-7-8-23(10-11)28(25,26)14-6-4-5-12-15(14)13(19)9-21-16(12)20/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,24)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate has a molecular weight of 446.36 g/mol, XLogP of 3.83, 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-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86627809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).