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

C14H14N2O5 — CID 2097073

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C14H14N2O5/c17-13(15-11-6-7-11)9-21-14(18)8-5-10-3-1-2-4-12(10)16(19)20/h1-5,8,11H,6-7,9H2,(H,15,17)/b8-5+
InChIKeyPFQJRBXHCYOLCE-VMPITWQZSA-N
MW290.27 g/mol
LogP1.43
Rot. Bonds6

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

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2097073) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2097073
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C14H14N2O5/c17-13(15-11-6-7-11)9-21-14(18)8-5-10-3-1-2-4-12(10)16(19)20/h1-5,8,11H,6-7,9H2,(H,15,17)/b8-5+
InChIKeyPFQJRBXHCYOLCE-VMPITWQZSA-N
XLogP1.43
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.43
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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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2085740
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2122810
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2376914
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2475767
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2489666
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605099
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2080042
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2128131
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2343079
[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2445886
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2494838
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 5841017

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2097073) is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is PFQJRBXHCYOLCE-VMPITWQZSA-N. The full InChI is InChI=1S/C14H14N2O5/c17-13(15-11-6-7-11)9-21-14(18)8-5-10-3-1-2-4-12(10)16(19)20/h1-5,8,11H,6-7,9H2,(H,15,17)/b8-5+.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 290.27 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2097073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).