2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C16H20NO4- — CID 170520377

IUPAC2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)[O-]
InChIInChI=1S/C16H21NO4/c1-4-16(2,3)21-15(20)17-10-12-8-6-5-7-11(12)9-13(17)14(18)19/h5-8,13H,4,9-10H2,1-3H3,(H,18,19)/p-1
InChIKeyUEQMPMWRBGDSFQ-UHFFFAOYSA-M
MW290.34 g/mol
LogP1.49
Rot. Bonds3

About 2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 170520377) has the molecular formula C16H20NO4- and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID170520377
Molecular FormulaC16H20NO4-
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)[O-]
InChIInChI=1S/C16H21NO4/c1-4-16(2,3)21-15(20)17-10-12-8-6-5-7-11(12)9-13(17)14(18)19/h5-8,13H,4,9-10H2,1-3H3,(H,18,19)/p-1
InChIKeyUEQMPMWRBGDSFQ-UHFFFAOYSA-M
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of 2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 170520377) is 2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for 2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for 2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)[O-].
What is the InChIKey of 2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is UEQMPMWRBGDSFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO4/c1-4-16(2,3)21-15(20)17-10-12-8-6-5-7-11(12)9-13(17)14(18)19/h5-8,13H,4,9-10H2,1-3H3,(H,18,19)/p-1.
What are the key properties of 2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yloxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 170520377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).