methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate

C17H18F3NO3 — CID 70426462

IUPACmethyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate
SMILESCCC1CC(N(C)C(=O)OC)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H18F3NO3/c1-4-10-9-13(21(2)16(23)24-3)14(15(10)22)11-6-5-7-12(8-11)17(18,19)20/h5-8,10H,4,9H2,1-3H3
InChIKeyICPUSJYJMLFSRQ-UHFFFAOYSA-N
MW341.33 g/mol
LogP4.11
Rot. Bonds3

About methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate

methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate (PubChem CID 70426462) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate
PubChem CID70426462
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Namemethyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate
SMILESCCC1CC(N(C)C(=O)OC)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H18F3NO3/c1-4-10-9-13(21(2)16(23)24-3)14(15(10)22)11-6-5-7-12(8-11)17(18,19)20/h5-8,10H,4,9H2,1-3H3
InChIKeyICPUSJYJMLFSRQ-UHFFFAOYSA-N
XLogP4.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-3-(ethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153153
5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153223
3-amino-5-(fluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153066
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962
methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate
CID 151304625
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
5-cyclopentyl-3-(methylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153254
3-(ethylamino)-5-naphthalen-1-yl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153157
5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 54236785
methylcyclopropane;methyl 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetate
CID 176659778
methyl N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 110604261
methyl 4-(furan-2-yl)-5-(methylamino)-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentene-1-carboxylate
CID 154390829

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate (CID 70426462) is methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate is CCC1CC(N(C)C(=O)OC)=C(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate?
The InChIKey is ICPUSJYJMLFSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-4-10-9-13(21(2)16(23)24-3)14(15(10)22)11-6-5-7-12(8-11)17(18,19)20/h5-8,10H,4,9H2,1-3H3.
What are the key properties of methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate?
methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate has a molecular weight of 341.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate is sourced from PubChem (CID 70426462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).