ethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate

C14H17FN2O5 — CID 3236295

IUPACethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate
SMILESCCOC(=O)NC(NC(=O)OCC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H17FN2O5/c1-3-21-13(19)16-12(17-14(20)22-4-2)11(18)9-5-7-10(15)8-6-9/h5-8,12H,3-4H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyHBDYQTZBRXHWKA-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.83
Rot. Bonds6

About ethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate

ethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate (PubChem CID 3236295) has the molecular formula C14H17FN2O5 and a molecular weight of 312.30 g/mol. Its IUPAC name is ethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate
PubChem CID3236295
Molecular FormulaC14H17FN2O5
Molecular Weight312.30 g/mol
Exact Mass312.11
IUPAC Nameethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate
SMILESCCOC(=O)NC(NC(=O)OCC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H17FN2O5/c1-3-21-13(19)16-12(17-14(20)22-4-2)11(18)9-5-7-10(15)8-6-9/h5-8,12H,3-4H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyHBDYQTZBRXHWKA-UHFFFAOYSA-N
XLogP1.83
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(4-Fluoro-phenyl)-1-hydroxy-2-oxo-ethyl]-carbamic acid ethyl ester
CID 3101990
N-(1-Acetylamino-2-oxo-2-phenyl-ethyl)-acetamide
CID 843399
tert-butyl N-(2-oxo-2-phenylethyl)carbamate
CID 11230079
Ethyl 1-[(ethoxycarbonyl)amino]-2-oxo-2-phenylethylcarbamate
CID 2133145
tert-butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate
CID 16740546
tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate
CID 139026640
2,4-dimethylpentan-3-yl N-[(2S)-1-oxo-1-phenylhexan-2-yl]carbamate
CID 44391549
t-butyl N-[(1S)-2-(4-fluorophenyl)-1-methyl-2-oxoethyl]carbamate
CID 11265628
1,1-Dimethylethyl N-(1-(2,5-difluorobenzoyl)-3-butyn-1-yl)carbamate
CID 57788657
tert-butyl N-[4-(3-fluorophenyl)-4-oxobutyl]carbamate
CID 67330612
Tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]carbamate
CID 102544444
ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate
CID 11148745

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate?
The IUPAC name of ethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate (CID 3236295) is ethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for ethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate?
The canonical SMILES for ethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate is CCOC(=O)NC(NC(=O)OCC)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate?
The InChIKey is HBDYQTZBRXHWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O5/c1-3-21-13(19)16-12(17-14(20)22-4-2)11(18)9-5-7-10(15)8-6-9/h5-8,12H,3-4H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of ethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate?
ethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate has a molecular weight of 312.30 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(ethoxycarbonylamino)-2-(4-fluorophenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 3236295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).