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

C13H21NO4 — CID 166402844

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCCC=C1CCC(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-9-5-4-6-10(14)7-8-11(15)16/h6H,4-5,7-9H2,1-3H3,(H,15,16)
InChIKeyWQXVAKMJZRGVDV-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.77
Rot. Bonds3

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

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid (PubChem CID 166402844) 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]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid
PubChem CID166402844
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCCC=C1CCC(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-9-5-4-6-10(14)7-8-11(15)16/h6H,4-5,7-9H2,1-3H3,(H,15,16)
InChIKeyWQXVAKMJZRGVDV-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-trimethylsilyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10015249
tert-butyl 6-trimethylsilyloxy-3,4-dihydro-2H-pyridine-1-carboxylate
CID 69254395
tert-butyl 6-(4-methoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 25171336
tert-butyl 7-pyridin-4-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 122402537
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate
CID 15418755
tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205667
tert-butyl 7-(4-cyanophenyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11185613
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]oxy]acetic acid
CID 167723595
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid (CID 166402844) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid is CC(C)(C)OC(=O)N1CCCC=C1CCC(=O)O.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid?
The InChIKey is WQXVAKMJZRGVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-9-5-4-6-10(14)7-8-11(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]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid has a molecular weight of 255.31 g/mol, XLogP of 2.77, 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]-3,4-dihydro-2H-pyridin-6-yl]propanoic acid is sourced from PubChem (CID 166402844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).