(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C17H16BrNO2 — CID 104895733

IUPAC(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H16BrNO2/c18-15-7-5-12(6-8-15)11-21-17(20)16-9-13-3-1-2-4-14(13)10-19-16/h1-8,16,19H,9-11H2/t16-/m0/s1
InChIKeyDCAHWWKVXRDFLZ-INIZCTEOSA-N
MW346.22 g/mol
LogP3.21
Rot. Bonds3

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

(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 104895733) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is (4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID104895733
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H16BrNO2/c18-15-7-5-12(6-8-15)11-21-17(20)16-9-13-3-1-2-4-14(13)10-19-16/h1-8,16,19H,9-11H2/t16-/m0/s1
InChIKeyDCAHWWKVXRDFLZ-INIZCTEOSA-N
XLogP3.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
CID 70089029
cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895732
(2-fluorophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63933032
benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684368
benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 27282144
2-methylpropyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 13044270
oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 62382907
2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 106448104
chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 174797587
(3R)-N-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11044233
benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate
CID 175268961
2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 115942211

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of (4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 104895733) is (4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is O=C(OCc1ccc(Br)cc1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is DCAHWWKVXRDFLZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-15-7-5-12(6-8-15)11-21-17(20)16-9-13-3-1-2-4-14(13)10-19-16/h1-8,16,19H,9-11H2/t16-/m0/s1.
What are the key properties of (4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 346.22 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 104895733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).