cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C16H21NO2 — CID 104895732

IUPACcyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESO=C(OCC1CCCC1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H21NO2/c18-16(19-11-12-5-1-2-6-12)15-9-13-7-3-4-8-14(13)10-17-15/h3-4,7-8,12,15,17H,1-2,5-6,9-11H2/t15-/m0/s1
InChIKeyXVKJOMUNCBOQKQ-HNNXBMFYSA-N
MW259.35 g/mol
LogP2.43
Rot. Bonds3

About cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 104895732) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID104895732
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namecyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESO=C(OCC1CCCC1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H21NO2/c18-16(19-11-12-5-1-2-6-12)15-9-13-7-3-4-8-14(13)10-17-15/h3-4,7-8,12,15,17H,1-2,5-6,9-11H2/t15-/m0/s1
InChIKeyXVKJOMUNCBOQKQ-HNNXBMFYSA-N
XLogP2.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 62382907
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 13044270
chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 174797587
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
CID 70089029
cyclopentyl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 68917458
2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 115942211
heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895708
octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63540314
(2-fluorophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63933032
2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 106448104
1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4962026

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 104895732) is cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is O=C(OCC1CCCC1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is XVKJOMUNCBOQKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(19-11-12-5-1-2-6-12)15-9-13-7-3-4-8-14(13)10-17-15/h3-4,7-8,12,15,17H,1-2,5-6,9-11H2/t15-/m0/s1.
What are the key properties of cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 104895732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).