benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride

C17H18ClNO2 — CID 2760577

IUPACbenzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H17NO2.ClH/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;/h1-9,16,18H,10-12H2;1H/t16-;/m0./s1
InChIKeyHYKDEPCVBMNYCM-NTISSMGPSA-N
MW303.79 g/mol
LogP2.87
Rot. Bonds3

About benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride

benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride (PubChem CID 2760577) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
PubChem CID2760577
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Namebenzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H17NO2.ClH/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;/h1-9,16,18H,10-12H2;1H/t16-;/m0./s1
InChIKeyHYKDEPCVBMNYCM-NTISSMGPSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride (CID 2760577) is benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is HYKDEPCVBMNYCM-NTISSMGPSA-N. The full InChI is InChI=1S/C17H17NO2.ClH/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;/h1-9,16,18H,10-12H2;1H/t16-;/m0./s1.
What are the key properties of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 2760577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).