carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate

C11H12N2O3 — CID 91560040

IUPACcarbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
SMILESNC(=O)OC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C11H12N2O3/c12-11(15)16-10(14)8-2-1-7-3-4-13-6-9(7)5-8/h1-2,5,13H,3-4,6H2,(H2,12,15)
InChIKeySQTWYPHUOSVBMT-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.57
Rot. Bonds1

About carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate

carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate (PubChem CID 91560040) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate.

Molecular Properties

Compound Namecarbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
PubChem CID91560040
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namecarbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
SMILESNC(=O)OC(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C11H12N2O3/c12-11(15)16-10(14)8-2-1-7-3-4-13-6-9(7)5-8/h1-2,5,13H,3-4,6H2,(H2,12,15)
InChIKeySQTWYPHUOSVBMT-UHFFFAOYSA-N
XLogP0.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 121334078
(4-bromophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 82806181
2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 106202952
propan-2-yl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate;hydrochloride
CID 133062529
(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609315
1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide
CID 142270751
N-(3-amino-2-hydroxy-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 106175565
(3-methoxyphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609310
methyl 2-hydroxy-3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)propanoate
CID 107222796
4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one
CID 114478071
(2,5-dichlorophenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609316

Frequently Asked Questions

What is the IUPAC name of carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The IUPAC name of carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate (CID 91560040) is carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate.
What is the SMILES notation for carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The canonical SMILES for carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate is NC(=O)OC(=O)c1ccc2c(c1)CNCC2.
What is the InChIKey of carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
The InChIKey is SQTWYPHUOSVBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-11(15)16-10(14)8-2-1-7-3-4-13-6-9(7)5-8/h1-2,5,13H,3-4,6H2,(H2,12,15).
What are the key properties of carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate?
carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate has a molecular weight of 220.23 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate is sourced from PubChem (CID 91560040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).