[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C18H21N3O6 — CID 2475767

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC(=O)NC1CCCCC1
InChIInChI=1S/C18H21N3O6/c22-16(20-18(24)19-14-4-2-1-3-5-14)12-27-17(23)11-8-13-6-9-15(10-7-13)21(25)26/h6-11,14H,1-5,12H2,(H2,19,20,22,24)/b11-8+
InChIKeyWVNNLOLZVUOWNL-DHZHZOJOSA-N
MW375.38 g/mol
LogP2.31
Rot. Bonds6

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2475767) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2475767
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC(=O)NC1CCCCC1
InChIInChI=1S/C18H21N3O6/c22-16(20-18(24)19-14-4-2-1-3-5-14)12-27-17(23)11-8-13-6-9-15(10-7-13)21(25)26/h6-11,14H,1-5,12H2,(H2,19,20,22,24)/b11-8+
InChIKeyWVNNLOLZVUOWNL-DHZHZOJOSA-N
XLogP2.31
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2475767) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is WVNNLOLZVUOWNL-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H21N3O6/c22-16(20-18(24)19-14-4-2-1-3-5-14)12-27-17(23)11-8-13-6-9-15(10-7-13)21(25)26/h6-11,14H,1-5,12H2,(H2,19,20,22,24)/b11-8+.
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 375.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2475767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).