4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid

C17H23NO4 — CID 162341916

IUPAC4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2ccccc2C1C(=O)O
InChIInChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-10-17(4,5)12-9-7-6-8-11(12)13(18)14(19)20/h6-9,13H,10H2,1-5H3,(H,19,20)
InChIKeyULPGYWQBGFYGRY-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.34
Rot. Bonds1

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

4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid (PubChem CID 162341916) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid
PubChem CID162341916
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2ccccc2C1C(=O)O
InChIInChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-10-17(4,5)12-9-7-6-8-11(12)13(18)14(19)20/h6-9,13H,10H2,1-5H3,(H,19,20)
InChIKeyULPGYWQBGFYGRY-UHFFFAOYSA-N
XLogP3.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 118387294
tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 163342132
(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51695333
tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
CID 135332779
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2'R,3S)-2-oxo-2'-phenylspiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 71494321
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 54753766
tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269
tert-butyl (2S,3R)-3-amino-2-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671016

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid?
The IUPAC name of 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid (CID 162341916) is 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid is CC(C)(C)OC(=O)N1CC(C)(C)c2ccccc2C1C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid?
The InChIKey is ULPGYWQBGFYGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-10-17(4,5)12-9-7-6-8-11(12)13(18)14(19)20/h6-9,13H,10H2,1-5H3,(H,19,20).
What are the key properties of 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid?
4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 162341916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).