2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H21NO4 — CID 20564863

IUPAC2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(C(=O)O)C1=CCC=CC1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-9-11(12(16)17)10-7-5-4-6-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyMXONRSNOLWLNLU-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.49
Rot. Bonds4

About 2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 20564863) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID20564863
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(C(=O)O)C1=CCC=CC1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-9-11(12(16)17)10-7-5-4-6-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyMXONRSNOLWLNLU-UHFFFAOYSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
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 2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 20564863) is 2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NCC(C(=O)O)C1=CCC=CC1.
What is the InChIKey of 2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is MXONRSNOLWLNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-9-11(12(16)17)10-7-5-4-6-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,4-dien-1-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 20564863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).