3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid

C13H21NO4 — CID 110122143

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC=C(CCC(=O)O)CC1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-8-6-10(7-9-14)4-5-11(15)16/h6H,4-5,7-9H2,1-3H3,(H,15,16)
InChIKeyIHIQRDMAHVHFCC-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.42
Rot. Bonds3

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid (PubChem CID 110122143) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid
PubChem CID110122143
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CC=C(CCC(=O)O)CC1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-8-6-10(7-9-14)4-5-11(15)16/h6H,4-5,7-9H2,1-3H3,(H,15,16)
InChIKeyIHIQRDMAHVHFCC-UHFFFAOYSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid (CID 110122143) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid is CC(C)(C)OC(=O)N1CC=C(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid?
The InChIKey is IHIQRDMAHVHFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-8-6-10(7-9-14)4-5-11(15)16/h6H,4-5,7-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid has a molecular weight of 255.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]propanoic acid is sourced from PubChem (CID 110122143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).