[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C15H18N2O5 — CID 6066706

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(C)CNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O5/c1-11(2)9-16-14(18)10-22-15(19)8-7-12-5-3-4-6-13(12)17(20)21/h3-8,11H,9-10H2,1-2H3,(H,16,18)/b8-7+
InChIKeyBSTIPUIKDVARMN-BQYQJAHWSA-N
MW306.32 g/mol
LogP1.92
Rot. Bonds7

About [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 6066706) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID6066706
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(C)CNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O5/c1-11(2)9-16-14(18)10-22-15(19)8-7-12-5-3-4-6-13(12)17(20)21/h3-8,11H,9-10H2,1-2H3,(H,16,18)/b8-7+
InChIKeyBSTIPUIKDVARMN-BQYQJAHWSA-N
XLogP1.92
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 6066706) is [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is CC(C)CNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is BSTIPUIKDVARMN-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-11(2)9-16-14(18)10-22-15(19)8-7-12-5-3-4-6-13(12)17(20)21/h3-8,11H,9-10H2,1-2H3,(H,16,18)/b8-7+.
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 306.32 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6066706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).