trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C18H17F3O4S — CID 54162115

IUPACtrans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)C(F)=C[C@@H]1C(C)(C)[C@]1(CC#Cc1ccc(C(F)F)s1)C(=O)O
InChIInChI=1S/C18H17F3O4S/c1-17(2)13(9-11(19)15(22)25-3)18(17,16(23)24)8-4-5-10-6-7-12(26-10)14(20)21/h6-7,9,13-14H,8H2,1-3H3,(H,23,24)/t13-,18+/m1/s1
InChIKeyOPDJVKXZAWVHHI-ACJLOTCBSA-N
MW386.39 g/mol
LogP4.18
Rot. Bonds5

About trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 54162115) has the molecular formula C18H17F3O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID54162115
Molecular FormulaC18H17F3O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC Nametrans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)C(F)=C[C@@H]1C(C)(C)[C@]1(CC#Cc1ccc(C(F)F)s1)C(=O)O
InChIInChI=1S/C18H17F3O4S/c1-17(2)13(9-11(19)15(22)25-3)18(17,16(23)24)8-4-5-10-6-7-12(26-10)14(20)21/h6-7,9,13-14H,8H2,1-3H3,(H,23,24)/t13-,18+/m1/s1
InChIKeyOPDJVKXZAWVHHI-ACJLOTCBSA-N
XLogP4.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 54210263
trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67797283
cis-(1R,3S)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1-(3-thiophen-3-ylprop-2-ynyl)cyclopropane-1-carboxylic acid
CID 67797764
cis-(1R,3S)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1-(3-thiophen-2-ylprop-2-ynyl)cyclopropane-1-carboxylic acid
CID 67799248
trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88429868

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 54162115) is trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is COC(=O)C(F)=C[C@@H]1C(C)(C)[C@]1(CC#Cc1ccc(C(F)F)s1)C(=O)O.
What is the InChIKey of trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is OPDJVKXZAWVHHI-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H17F3O4S/c1-17(2)13(9-11(19)15(22)25-3)18(17,16(23)24)8-4-5-10-6-7-12(26-10)14(20)21/h6-7,9,13-14H,8H2,1-3H3,(H,23,24)/t13-,18+/m1/s1.
What are the key properties of trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 386.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1-[3-[5-(difluoromethyl)thiophen-2-yl]prop-2-ynyl]-3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 54162115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).