trans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid

C20H24FNO4 — CID 54235044

IUPACtrans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid
SMILESC#CCn1ccc(C[C@@]2(C(=O)O)[C@H](C=C(F)CC(=O)OCC)C2(C)C)c1
InChIInChI=1S/C20H24FNO4/c1-5-8-22-9-7-14(13-22)12-20(18(24)25)16(19(20,3)4)10-15(21)11-17(23)26-6-2/h1,7,9-10,13,16H,6,8,11-12H2,2-4H3,(H,24,25)/t16-,20+/m1/s1
InChIKeyQLYJRKANDQQBAW-UZLBHIALSA-N
MW361.41 g/mol
LogP3.20
Rot. Bonds8

About trans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid

trans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 54235044) has the molecular formula C20H24FNO4 and a molecular weight of 361.41 g/mol. Its IUPAC name is trans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID54235044
Molecular FormulaC20H24FNO4
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Nametrans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid
SMILESC#CCn1ccc(C[C@@]2(C(=O)O)[C@H](C=C(F)CC(=O)OCC)C2(C)C)c1
InChIInChI=1S/C20H24FNO4/c1-5-8-22-9-7-14(13-22)12-20(18(24)25)16(19(20,3)4)10-15(21)11-17(23)26-6-2/h1,7,9-10,13,16H,6,8,11-12H2,2-4H3,(H,24,25)/t16-,20+/m1/s1
InChIKeyQLYJRKANDQQBAW-UZLBHIALSA-N
XLogP3.20
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid (CID 54235044) is trans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid is C#CCn1ccc(C[C@@]2(C(=O)O)[C@H](C=C(F)CC(=O)OCC)C2(C)C)c1.
What is the InChIKey of trans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is QLYJRKANDQQBAW-UZLBHIALSA-N. The full InChI is InChI=1S/C20H24FNO4/c1-5-8-22-9-7-14(13-22)12-20(18(24)25)16(19(20,3)4)10-15(21)11-17(23)26-6-2/h1,7,9-10,13,16H,6,8,11-12H2,2-4H3,(H,24,25)/t16-,20+/m1/s1.
What are the key properties of trans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 361.41 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(4-ethoxy-2-fluoro-4-oxobut-1-enyl)-2,2-dimethyl-1-[(1-prop-2-ynylpyrrol-3-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54235044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).