prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate

C17H18F3NO5 — CID 16758956

IUPACprop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO5/c1-4-8-26-15(23)13(10(2)22)14(21-16(24)25-3)11-6-5-7-12(9-11)17(18,19)20/h4-7,9,13-14H,1,8H2,2-3H3,(H,21,24)
InChIKeyPYDTXJAXFWQIBH-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.04
Rot. Bonds7

About prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate

prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate (PubChem CID 16758956) has the molecular formula C17H18F3NO5 and a molecular weight of 373.33 g/mol. Its IUPAC name is prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate
PubChem CID16758956
Molecular FormulaC17H18F3NO5
Molecular Weight373.33 g/mol
Exact Mass373.11
IUPAC Nameprop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO5/c1-4-8-26-15(23)13(10(2)22)14(21-16(24)25-3)11-6-5-7-12(9-11)17(18,19)20/h4-7,9,13-14H,1,8H2,2-3H3,(H,21,24)
InChIKeyPYDTXJAXFWQIBH-UHFFFAOYSA-N
XLogP3.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
CID 16759011
(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
Methyl 3-[(3-ethoxy-3-oxopropanoyl)amino]-3-(4-isopropylphenyl)propanoate
CID 2768159
Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
Prop-2-enyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate
CID 16758998
Prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759034
Prop-2-enyl 2-[(methoxycarbonylamino)-(3-methylphenyl)methyl]-3-oxobutanoate
CID 16759051
[(1R)-1-[3-(Trifluoromethyl)phenyl]-3-oxobutyl]carbamic acid methyl ester
CID 9549927
prop-2-enyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
CID 24039303
Dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate
CID 10541888
Prop-2-enyl 2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759048
Prop-2-enyl 2-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759080

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate?
The IUPAC name of prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate (CID 16758956) is prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate?
The canonical SMILES for prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate is C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate?
The InChIKey is PYDTXJAXFWQIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO5/c1-4-8-26-15(23)13(10(2)22)14(21-16(24)25-3)11-6-5-7-12(9-11)17(18,19)20/h4-7,9,13-14H,1,8H2,2-3H3,(H,21,24).
What are the key properties of prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate?
prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate has a molecular weight of 373.33 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(methoxycarbonylamino)-[3-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate is sourced from PubChem (CID 16758956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).