tert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate

C14H20ClNO2 — CID 135395601

IUPACtert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)C1=C2CCCCC2=CNC1Cl
InChIInChI=1S/C14H20ClNO2/c1-14(2,3)18-13(17)11-10-7-5-4-6-9(10)8-16-12(11)15/h8,12,16H,4-7H2,1-3H3
InChIKeyAPZRSPKAKKPUCF-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.25
Rot. Bonds1

About tert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate

tert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (PubChem CID 135395601) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is tert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
PubChem CID135395601
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Nametert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)C1=C2CCCCC2=CNC1Cl
InChIInChI=1S/C14H20ClNO2/c1-14(2,3)18-13(17)11-10-7-5-4-6-9(10)8-16-12(11)15/h8,12,16H,4-7H2,1-3H3
InChIKeyAPZRSPKAKKPUCF-UHFFFAOYSA-N
XLogP3.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135394173
Methyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135394739
tert-Butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395862
Isopropyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135396982
tert-Butyl 3-hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carboxylate
CID 135397296
tert-Butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 137347478
Isopropyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 137347614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The IUPAC name of tert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (CID 135395601) is tert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is CC(C)(C)OC(=O)C1=C2CCCCC2=CNC1Cl.
What is the InChIKey of tert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The InChIKey is APZRSPKAKKPUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-14(2,3)18-13(17)11-10-7-5-4-6-9(10)8-16-12(11)15/h8,12,16H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
tert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate has a molecular weight of 269.77 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is sourced from PubChem (CID 135395601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).