3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid

C17H23NO4 — CID 66832941

IUPAC3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1CCC(=O)O
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-13-7-5-4-6-12(13)10-14(18)8-9-15(19)20/h4-7,14H,8-11H2,1-3H3,(H,19,20)
InChIKeyLNFLOUIJFBRFGZ-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.21
Rot. Bonds3

About 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid

3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid (PubChem CID 66832941) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid
PubChem CID66832941
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1CCC(=O)O
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-13-7-5-4-6-12(13)10-14(18)8-9-15(19)20/h4-7,14H,8-11H2,1-3H3,(H,19,20)
InChIKeyLNFLOUIJFBRFGZ-UHFFFAOYSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid (CID 66832941) is 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid is CC(C)(C)OC(=O)N1Cc2ccccc2CC1CCC(=O)O.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid?
The InChIKey is LNFLOUIJFBRFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-13-7-5-4-6-12(13)10-14(18)8-9-15(19)20/h4-7,14H,8-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid?
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid is sourced from PubChem (CID 66832941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).