benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

C17H23NO2 — CID 54127697

IUPACbenzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H23NO2/c19-17(20-13-14-6-2-1-3-7-14)18-11-10-15-8-4-5-9-16(15)12-18/h1-3,6-7,15-16H,4-5,8-13H2/t15-,16+/m1/s1
InChIKeyNSDNUAJOPAXHPE-CVEARBPZSA-N
MW273.38 g/mol
LogP3.84
Rot. Bonds2

About benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (PubChem CID 54127697) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
PubChem CID54127697
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namebenzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H23NO2/c19-17(20-13-14-6-2-1-3-7-14)18-11-10-15-8-4-5-9-16(15)12-18/h1-3,6-7,15-16H,4-5,8-13H2/t15-,16+/m1/s1
InChIKeyNSDNUAJOPAXHPE-CVEARBPZSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
CID 23255909
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl 3-(2-aminocyclopropyl)piperidine-1-carboxylate
CID 130138209
benzyl 4-(3-aminocyclobutyl)piperidine-1-carboxylate
CID 166595522
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 3-nitropiperidine-1-carboxylate
CID 91667105
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-anilinopyrrolidine-1-carboxylate
CID 171854263

Frequently Asked Questions

What is the IUPAC name of benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (CID 54127697) is benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NSDNUAJOPAXHPE-CVEARBPZSA-N. The full InChI is InChI=1S/C17H23NO2/c19-17(20-13-14-6-2-1-3-7-14)18-11-10-15-8-4-5-9-16(15)12-18/h1-3,6-7,15-16H,4-5,8-13H2/t15-,16+/m1/s1.
What are the key properties of benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.84, 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,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 54127697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).