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

C15H23NO4 — CID 20564727

IUPAC3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)NCC1=C(CCC(=O)O)CC=CC1
InChIInChI=1S/C15H23NO4/c1-15(2,3)20-14(19)16-10-12-7-5-4-6-11(12)8-9-13(17)18/h4-5H,6-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyNONLAJAIBPYNKH-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.02
Rot. Bonds5

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

3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid (PubChem CID 20564727) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid
PubChem CID20564727
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)NCC1=C(CCC(=O)O)CC=CC1
InChIInChI=1S/C15H23NO4/c1-15(2,3)20-14(19)16-10-12-7-5-4-6-11(12)8-9-13(17)18/h4-5H,6-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyNONLAJAIBPYNKH-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.02
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 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid?
The IUPAC name of 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid (CID 20564727) is 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid is CC(C)(C)OC(=O)NCC1=C(CCC(=O)O)CC=CC1.
What is the InChIKey of 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid?
The InChIKey is NONLAJAIBPYNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,3)20-14(19)16-10-12-7-5-4-6-11(12)8-9-13(17)18/h4-5H,6-10H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid?
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid has a molecular weight of 281.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexa-1,4-dien-1-yl]propanoic acid is sourced from PubChem (CID 20564727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).