6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C14H20N2O2 — CID 68735390

IUPAC6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)C1c2ccc(N)cc2CCN1C(=O)O
InChIInChI=1S/C14H20N2O2/c1-14(2,3)12-11-5-4-10(15)8-9(11)6-7-16(12)13(17)18/h4-5,8,12H,6-7,15H2,1-3H3,(H,17,18)
InChIKeyGVZHERFVFFUYCU-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.89
Rot. Bonds

About 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 68735390) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID68735390
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)C1c2ccc(N)cc2CCN1C(=O)O
InChIInChI=1S/C14H20N2O2/c1-14(2,3)12-11-5-4-10(15)8-9(11)6-7-16(12)13(17)18/h4-5,8,12H,6-7,15H2,1-3H3,(H,17,18)
InChIKeyGVZHERFVFFUYCU-UHFFFAOYSA-N
XLogP2.89
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 69123234
1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175213819
7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 69123416
7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 69123481
1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 67284082
1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 173060421
1-tert-butyl-7-(1-cyano-2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66748199
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 173060435
1-tert-butyl-6-[3-[3-[3-(2,2-dimethylazetidin-1-yl)propoxy]-2-methylphenyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175209732
1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69090174
1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid
CID 135152283

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 68735390) is 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)(C)C1c2ccc(N)cc2CCN1C(=O)O.
What is the InChIKey of 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is GVZHERFVFFUYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)12-11-5-4-10(15)8-9(11)6-7-16(12)13(17)18/h4-5,8,12H,6-7,15H2,1-3H3,(H,17,18).
What are the key properties of 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 248.33 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 68735390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).