tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C14H19ClN2O2 — CID 171372834

IUPACtert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)cc(N)cc2C1
InChIInChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-5-4-11-9(8-17)6-10(16)7-12(11)15/h6-7H,4-5,8,16H2,1-3H3
InChIKeyLSYHGJZPVNPCPY-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.22
Rot. Bonds

About tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 171372834) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID171372834
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nametert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)cc(N)cc2C1
InChIInChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-5-4-11-9(8-17)6-10(16)7-12(11)15/h6-7H,4-5,8,16H2,1-3H3
InChIKeyLSYHGJZPVNPCPY-UHFFFAOYSA-N
XLogP3.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 171372834) is tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(Cl)cc(N)cc2C1.
What is the InChIKey of tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LSYHGJZPVNPCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-5-4-11-9(8-17)6-10(16)7-12(11)15/h6-7H,4-5,8,16H2,1-3H3.
What are the key properties of tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 282.77 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 171372834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).