[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride

C11H15ClN2O2 — CID 134687196

IUPAC[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride
SMILESCl.NC(=O)OC[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C11H14N2O2.ClH/c12-11(14)15-7-10-5-8-3-1-2-4-9(8)6-13-10;/h1-4,10,13H,5-7H2,(H2,12,14);1H/t10-;/m0./s1
InChIKeyRBOGFWMNQCTIJI-PPHPATTJSA-N
MW242.71 g/mol
LogP1.22
Rot. Bonds2

About [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride

[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride (PubChem CID 134687196) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride.

Molecular Properties

Compound Name[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride
PubChem CID134687196
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride
SMILESCl.NC(=O)OC[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C11H14N2O2.ClH/c12-11(14)15-7-10-5-8-3-1-2-4-9(8)6-13-10;/h1-4,10,13H,5-7H2,(H2,12,14);1H/t10-;/m0./s1
InChIKeyRBOGFWMNQCTIJI-PPHPATTJSA-N
XLogP1.22
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 723422
(1,2,3,4-Tetrahydro-isoquinolin-3-yl)-methanol
CID 3752277
3-Methoxymethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10797392
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 776757
Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 4685119
Ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
CID 6603637
4-Phenyl-1,3-oxazinan-2-one
CID 12163896
Ethyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate
CID 652898
methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
CID 2760578
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, methyl ester, hydrochloride (1:1)
CID 12248067
(2R,11bS)-spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281188
(2S,11bS)-spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281248

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride?
The IUPAC name of [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride (CID 134687196) is [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride.
What is the SMILES notation for [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride?
The canonical SMILES for [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride is Cl.NC(=O)OC[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride?
The InChIKey is RBOGFWMNQCTIJI-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14N2O2.ClH/c12-11(14)15-7-10-5-8-3-1-2-4-9(8)6-13-10;/h1-4,10,13H,5-7H2,(H2,12,14);1H/t10-;/m0./s1.
What are the key properties of [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride?
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride has a molecular weight of 242.71 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl carbamate;hydrochloride is sourced from PubChem (CID 134687196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).