methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C13H14ClNO3 — CID 2465943

IUPACmethyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)CCl
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)11-6-9-4-2-3-5-10(9)8-15(11)12(16)7-14/h2-5,11H,6-8H2,1H3/t11-/m1/s1
InChIKeyYOYAEGIJBAENNO-LLVKDONJSA-N
MW267.71 g/mol
LogP1.35
Rot. Bonds2

About methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 2465943) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID2465943
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namemethyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)CCl
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)11-6-9-4-2-3-5-10(9)8-15(11)12(16)7-14/h2-5,11H,6-8H2,1H3/t11-/m1/s1
InChIKeyYOYAEGIJBAENNO-LLVKDONJSA-N
XLogP1.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
methyl 2-[2-(2-bromophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78635873
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
methyl 2-[2-(1H-indol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 24967585
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
methyl (3S)-2-[2-(2-oxo-1,3-thiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 99838445
methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 47010808
methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824669
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824654
methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75671920

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 2465943) is methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CCl.
What is the InChIKey of methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is YOYAEGIJBAENNO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-18-13(17)11-6-9-4-2-3-5-10(9)8-15(11)12(16)7-14/h2-5,11H,6-8H2,1H3/t11-/m1/s1.
What are the key properties of methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 2465943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).