2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid

C13H21NO4 — CID 117206033

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid
SMILESCC(C(=O)O)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-9(11(15)16)10-6-5-7-14(8-10)12(17)18-13(2,3)4/h6,9H,5,7-8H2,1-4H3,(H,15,16)
InChIKeyRAOLRIKZSKMRLP-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.27
Rot. Bonds2

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid (PubChem CID 117206033) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid
PubChem CID117206033
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid
SMILESCC(C(=O)O)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-9(11(15)16)10-6-5-7-14(8-10)12(17)18-13(2,3)4/h6,9H,5,7-8H2,1-4H3,(H,15,16)
InChIKeyRAOLRIKZSKMRLP-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386
tert-butyl 5-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141313728
tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205667
tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154953281
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
tert-butyl 5-(1-ethoxy-2-methyl-1-oxohex-3-en-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176943101
hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159101795
tert-butyl 3-oxo-6,7-dihydro-2H-1,4-diazepine-1-carboxylate
CID 163971838
tert-butyl 5-(3-oxopropanimidoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176943031
tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164584630
tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169312691

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid (CID 117206033) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid is CC(C(=O)O)C1=CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid?
The InChIKey is RAOLRIKZSKMRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(11(15)16)10-6-5-7-14(8-10)12(17)18-13(2,3)4/h6,9H,5,7-8H2,1-4H3,(H,15,16).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid has a molecular weight of 255.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid is sourced from PubChem (CID 117206033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).