1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C19H27NO4 — CID 21085640

IUPAC1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCCCCC1c2cc(C(=O)O)ccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-5-6-7-16-15-12-14(17(21)22)9-8-13(15)10-11-20(16)18(23)24-19(2,3)4/h8-9,12,16H,5-7,10-11H2,1-4H3,(H,21,22)
InChIKeyXOPZVCMEEKQZCH-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.41
Rot. Bonds4

About 1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 21085640) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID21085640
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCCCCC1c2cc(C(=O)O)ccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-5-6-7-16-15-12-14(17(21)22)9-8-13(15)10-11-20(16)18(23)24-19(2,3)4/h8-9,12,16H,5-7,10-11H2,1-4H3,(H,21,22)
InChIKeyXOPZVCMEEKQZCH-UHFFFAOYSA-N
XLogP4.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-bromo-7-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466150
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768333
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 69059960
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422691
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172804672
tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466136

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 21085640) is 1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is CCCCC1c2cc(C(=O)O)ccc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is XOPZVCMEEKQZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-6-7-16-15-12-14(17(21)22)9-8-13(15)10-11-20(16)18(23)24-19(2,3)4/h8-9,12,16H,5-7,10-11H2,1-4H3,(H,21,22).
What are the key properties of 1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 21085640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).