benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate

C17H21NO2 — CID 23255909

IUPACbenzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2CC=CC[C@H]2C1
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/h1-7,15-16H,8-13H2/t15-,16+/m1/s1
InChIKeyBRYNDLUMHUMRFX-CVEARBPZSA-N
MW271.36 g/mol
LogP3.61
Rot. Bonds2

About benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate

benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate (PubChem CID 23255909) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
PubChem CID23255909
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namebenzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2CC=CC[C@H]2C1
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/h1-7,15-16H,8-13H2/t15-,16+/m1/s1
InChIKeyBRYNDLUMHUMRFX-CVEARBPZSA-N
XLogP3.61
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 ≤ 53.61
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 (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 86591297
benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 58739371
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 178189688
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012

Frequently Asked Questions

What is the IUPAC name of benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate (CID 23255909) is benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CC[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BRYNDLUMHUMRFX-CVEARBPZSA-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/h1-7,15-16H,8-13H2/t15-,16+/m1/s1.
What are the key properties of benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate?
benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 23255909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).