1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid

C15H19NO4 — CID 21076224

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid
SMILESCC(C)(C)OC(=O)C1NCCc2c(C(=O)O)cccc21
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)12-10-5-4-6-11(13(17)18)9(10)7-8-16-12/h4-6,12,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyWDMMJWMKGVJAAX-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.91
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid (PubChem CID 21076224) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid
PubChem CID21076224
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid
SMILESCC(C)(C)OC(=O)C1NCCc2c(C(=O)O)cccc21
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)12-10-5-4-6-11(13(17)18)9(10)7-8-16-12/h4-6,12,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyWDMMJWMKGVJAAX-UHFFFAOYSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 175750375
methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 82579793
1-(tert-butylamino)-2,3-dihydro-1H-indene-4-carboxylic acid
CID 105493193
4-[(1S)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175005133
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
1-(methoxymethyl)-2,3-dihydro-1H-indene-4-carboxylic acid
CID 105458629
tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 124603961
2-methyl-2,3-dihydro-1H-indole-4-carboxylic acid
CID 117202955
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 105458622
5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate
CID 67983809
2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzoxazole-4-carboxylic acid
CID 142698636

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid (CID 21076224) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid is CC(C)(C)OC(=O)C1NCCc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid?
The InChIKey is WDMMJWMKGVJAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)12-10-5-4-6-11(13(17)18)9(10)7-8-16-12/h4-6,12,16H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid is sourced from PubChem (CID 21076224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).