tert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate

C16H19ClN2O2 — CID 86709722

IUPACtert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C16H19ClN2O2/c1-10(19-15(20)21-16(2,3)4)11-5-6-12-9-18-14(17)8-13(12)7-11/h5-10H,1-4H3,(H,19,20)/t10-/m1/s1
InChIKeyXZXITNGONHXPHD-SNVBAGLBSA-N
MW306.79 g/mol
LogP4.47
Rot. Bonds2

About tert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate

tert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate (PubChem CID 86709722) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate
PubChem CID86709722
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Nametert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C16H19ClN2O2/c1-10(19-15(20)21-16(2,3)4)11-5-6-12-9-18-14(17)8-13(12)7-11/h5-10H,1-4H3,(H,19,20)/t10-/m1/s1
InChIKeyXZXITNGONHXPHD-SNVBAGLBSA-N
XLogP4.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate (CID 86709722) is tert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc2cnc(Cl)cc2c1.
What is the InChIKey of tert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate?
The InChIKey is XZXITNGONHXPHD-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-10(19-15(20)21-16(2,3)4)11-5-6-12-9-18-14(17)8-13(12)7-11/h5-10H,1-4H3,(H,19,20)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate?
tert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate has a molecular weight of 306.79 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]carbamate is sourced from PubChem (CID 86709722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).