propan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate

C13H18ClNO2 — CID 137347614

IUPACpropan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
SMILESCC(C)OC(=O)C1=C2CCCCC2=CNC1Cl
InChIInChI=1S/C13H18ClNO2/c1-8(2)17-13(16)11-10-6-4-3-5-9(10)7-15-12(11)14/h7-8,12,15H,3-6H2,1-2H3
InChIKeyITRQKUVUBBTUFX-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.86
Rot. Bonds2

About propan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate

propan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (PubChem CID 137347614) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is propan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
PubChem CID137347614
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Namepropan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
SMILESCC(C)OC(=O)C1=C2CCCCC2=CNC1Cl
InChIInChI=1S/C13H18ClNO2/c1-8(2)17-13(16)11-10-6-4-3-5-9(10)7-15-12(11)14/h7-8,12,15H,3-6H2,1-2H3
InChIKeyITRQKUVUBBTUFX-UHFFFAOYSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.86
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
Isopropyl 3-hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carboxylate
CID 135395566
tert-Butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135395601
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
Ethyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135397347
Isopropyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 137347431

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The IUPAC name of propan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (CID 137347614) is propan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The canonical SMILES for propan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is CC(C)OC(=O)C1=C2CCCCC2=CNC1Cl.
What is the InChIKey of propan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The InChIKey is ITRQKUVUBBTUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-8(2)17-13(16)11-10-6-4-3-5-9(10)7-15-12(11)14/h7-8,12,15H,3-6H2,1-2H3.
What are the key properties of propan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
propan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate has a molecular weight of 255.74 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is sourced from PubChem (CID 137347614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).