benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate

C17H21NO2 — CID 101463739

IUPACbenzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2=C(CCCC2)C1
InChIInChI=1S/C17H21NO2/c19-17(20-13-14-6-2-1-3-7-14)18-11-10-15-8-4-5-9-16(15)12-18/h1-3,6-7H,4-5,8-13H2
InChIKeyRYGSHKRMAXJIMJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.90
Rot. Bonds2

About benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate

benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate (PubChem CID 101463739) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
PubChem CID101463739
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namebenzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2=C(CCCC2)C1
InChIInChI=1S/C17H21NO2/c19-17(20-13-14-6-2-1-3-7-14)18-11-10-15-8-4-5-9-16(15)12-18/h1-3,6-7H,4-5,8-13H2
InChIKeyRYGSHKRMAXJIMJ-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate
CID 86617182
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(piperidin-1-ylmethylidene)piperidine-1-carboxylate
CID 86642880
benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167735422
benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138039619
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate
CID 110873869
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate (CID 101463739) is benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CCC2=C(CCCC2)C1.
What is the InChIKey of benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RYGSHKRMAXJIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c19-17(20-13-14-6-2-1-3-7-14)18-11-10-15-8-4-5-9-16(15)12-18/h1-3,6-7H,4-5,8-13H2.
What are the key properties of benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 101463739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).