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

C17H17NO2 — CID 688310

IUPACbenzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H17NO2/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/t16-/m0/s1
InChIKeyCAKWIRNQEKMHOR-INIZCTEOSA-N
MW267.33 g/mol
LogP2.44
Rot. Bonds3

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

benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 688310) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID688310
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Namebenzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H17NO2/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/t16-/m0/s1
InChIKeyCAKWIRNQEKMHOR-INIZCTEOSA-N
XLogP2.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.44
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?
The IUPAC name of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 688310) is benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is CAKWIRNQEKMHOR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17NO2/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/t16-/m0/s1.
What are the key properties of benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 2.44, 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 is sourced from PubChem (CID 688310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).