ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate

C16H20F4N2O4 — CID 42583501

IUPACethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate
SMILESCCOC(=O)[C@](NC(=O)NCCc1ccccc1F)(OCC)C(F)(F)F
InChIInChI=1S/C16H20F4N2O4/c1-3-25-13(23)15(26-4-2,16(18,19)20)22-14(24)21-10-9-11-7-5-6-8-12(11)17/h5-8H,3-4,9-10H2,1-2H3,(H2,21,22,24)/t15-/m0/s1
InChIKeyTVIMAYMEQGLOKE-HNNXBMFYSA-N
MW380.34 g/mol
LogP2.53
Rot. Bonds8

About ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate

ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate (PubChem CID 42583501) has the molecular formula C16H20F4N2O4 and a molecular weight of 380.34 g/mol. Its IUPAC name is ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate
PubChem CID42583501
Molecular FormulaC16H20F4N2O4
Molecular Weight380.34 g/mol
Exact Mass380.14
IUPAC Nameethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate
SMILESCCOC(=O)[C@](NC(=O)NCCc1ccccc1F)(OCC)C(F)(F)F
InChIInChI=1S/C16H20F4N2O4/c1-3-25-13(23)15(26-4-2,16(18,19)20)22-14(24)21-10-9-11-7-5-6-8-12(11)17/h5-8H,3-4,9-10H2,1-2H3,(H2,21,22,24)/t15-/m0/s1
InChIKeyTVIMAYMEQGLOKE-HNNXBMFYSA-N
XLogP2.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2-fluorophenyl)ethylcarbamoylamino]acetate
CID 43385174
ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate
CID 3811515
N-[2-(2-fluorophenyl)ethyl]propanamide
CID 22380876
2-amino-3,3,3-trifluoro-N-[2-(2-fluorophenyl)ethyl]-2-methylpropanamide
CID 79797317
1-[(2-ethoxyphenoxy)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108877434
1-(2-ethylphenyl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900106
ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 3799337
ethyl 2,2-difluoro-3-[(2-fluorophenyl)methylamino]-3-oxopropanoate
CID 112743058
1-[2-(2-fluorophenyl)ethyl]-3-pentan-3-ylurea
CID 108888420
2,2-diethyl-4-[2-(2-fluorophenyl)ethylamino]-4-oxobutanoic acid
CID 43529528
2-ethoxy-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 27847921
ethyl N-(2-aminoethyl)-N-[2-(2-fluorophenyl)ethylcarbamoyl]carbamate
CID 108900177

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate?
The IUPAC name of ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate (CID 42583501) is ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate?
The canonical SMILES for ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate is CCOC(=O)[C@](NC(=O)NCCc1ccccc1F)(OCC)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate?
The InChIKey is TVIMAYMEQGLOKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20F4N2O4/c1-3-25-13(23)15(26-4-2,16(18,19)20)22-14(24)21-10-9-11-7-5-6-8-12(11)17/h5-8H,3-4,9-10H2,1-2H3,(H2,21,22,24)/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate?
ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate has a molecular weight of 380.34 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate is sourced from PubChem (CID 42583501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).