[5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid

C14H15F2NO5 — CID 141172686

IUPAC[5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid
SMILESCCOC(=O)C(CCC(=O)c1ccc(F)c(F)c1)NC(=O)O
InChIInChI=1S/C14H15F2NO5/c1-2-22-13(19)11(17-14(20)21)5-6-12(18)8-3-4-9(15)10(16)7-8/h3-4,7,11,17H,2,5-6H2,1H3,(H,20,21)
InChIKeyNRGMTJPFRJJFQR-UHFFFAOYSA-N
MW315.27 g/mol
LogP2.13
Rot. Bonds7

About [5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid

[5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid (PubChem CID 141172686) has the molecular formula C14H15F2NO5 and a molecular weight of 315.27 g/mol. Its IUPAC name is [5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid
PubChem CID141172686
Molecular FormulaC14H15F2NO5
Molecular Weight315.27 g/mol
Exact Mass315.09
IUPAC Name[5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid
SMILESCCOC(=O)C(CCC(=O)c1ccc(F)c(F)c1)NC(=O)O
InChIInChI=1S/C14H15F2NO5/c1-2-22-13(19)11(17-14(20)21)5-6-12(18)8-3-4-9(15)10(16)7-8/h3-4,7,11,17H,2,5-6H2,1H3,(H,20,21)
InChIKeyNRGMTJPFRJJFQR-UHFFFAOYSA-N
XLogP2.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate
CID 155929769
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372607
N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 112511074
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 175095640
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
4-amino-1-(3-fluoro-4-methylphenyl)pentan-1-one
CID 107129738
(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119364252
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate
CID 166923752

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid?
The IUPAC name of [5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid (CID 141172686) is [5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid.
What is the SMILES notation for [5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid?
The canonical SMILES for [5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid is CCOC(=O)C(CCC(=O)c1ccc(F)c(F)c1)NC(=O)O.
What is the InChIKey of [5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid?
The InChIKey is NRGMTJPFRJJFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO5/c1-2-22-13(19)11(17-14(20)21)5-6-12(18)8-3-4-9(15)10(16)7-8/h3-4,7,11,17H,2,5-6H2,1H3,(H,20,21).
What are the key properties of [5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid?
[5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid has a molecular weight of 315.27 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid is sourced from PubChem (CID 141172686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).