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

C11H17NO4 — CID 70227818

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C=CC(C(=O)O)CC1
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h4,6,8H,5,7H2,1-3H3,(H,13,14)
InChIKeyIXEWKUKPUWOGGK-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.84
Rot. Bonds1

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

1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid (PubChem CID 70227818) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid
PubChem CID70227818
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C=CC(C(=O)O)CC1
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h4,6,8H,5,7H2,1-3H3,(H,13,14)
InChIKeyIXEWKUKPUWOGGK-UHFFFAOYSA-N
XLogP1.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid (CID 70227818) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid is CC(C)(C)OC(=O)N1C=CC(C(=O)O)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid?
The InChIKey is IXEWKUKPUWOGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h4,6,8H,5,7H2,1-3H3,(H,13,14).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-4-carboxylic acid is sourced from PubChem (CID 70227818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).