ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate

C20H18F3NO4 — CID 10363157

IUPACethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
SMILESCCOC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2)c(F)c1F
InChIInChI=1S/C20H18F3NO4/c1-2-27-18(25)13-10-14(21)15(17(23)16(13)22)20(8-9-20)24-19(26)28-11-12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3,(H,24,26)
InChIKeyUZBHJJXQTLEZMP-UHFFFAOYSA-N
MW393.36 g/mol
LogP4.20
Rot. Bonds6

About ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate

ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate (PubChem CID 10363157) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate.

Molecular Properties

Compound Nameethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
PubChem CID10363157
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Nameethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
SMILESCCOC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2)c(F)c1F
InChIInChI=1S/C20H18F3NO4/c1-2-27-18(25)13-10-14(21)15(17(23)16(13)22)20(8-9-20)24-19(26)28-11-12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3,(H,24,26)
InChIKeyUZBHJJXQTLEZMP-UHFFFAOYSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-fluoro-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopropane]-11-carboxylate
CID 10074388
ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate
CID 15670800
ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 10480187
ethyl 6-fluoro-1-(2-fluoro-4-methoxyphenyl)-8-methyl-4-oxo-7-[1-(phenylmethoxycarbonylamino)cyclopropyl]quinoline-3-carboxylate
CID 139671269
benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 53216887
ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate
CID 21041174
benzyl 2,3-difluorobenzoate
CID 62867579
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate
CID 137378527
(2S)-7-fluoro-2,4-dimethyl-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67946779
benzyl N-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 59226068
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
The IUPAC name of ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate (CID 10363157) is ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate.
What is the SMILES notation for ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
The canonical SMILES for ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate is CCOC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2)c(F)c1F.
What is the InChIKey of ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
The InChIKey is UZBHJJXQTLEZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-2-27-18(25)13-10-14(21)15(17(23)16(13)22)20(8-9-20)24-19(26)28-11-12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3,(H,24,26).
What are the key properties of ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate has a molecular weight of 393.36 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate is sourced from PubChem (CID 10363157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).