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

C17H17FO4S — CID 67799248

IUPACcis-(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
SMILESCOC(=O)/C(F)=C/[C@H]1C(C)(C)[C@]1(CC#Cc1cccs1)C(=O)O
InChIInChI=1S/C17H17FO4S/c1-16(2)13(10-12(18)14(19)22-3)17(16,15(20)21)8-4-6-11-7-5-9-23-11/h5,7,9-10,13H,8H2,1-3H3,(H,20,21)/b12-10-/t13-,17-/m0/s1
InChIKeyDSLJNPGELNDDHS-ZSQBLGIVSA-N
MW336.38 g/mol
LogP3.24
Rot. Bonds4

About 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

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 (PubChem CID 67799248) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID67799248
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Namecis-(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
SMILESCOC(=O)/C(F)=C/[C@H]1C(C)(C)[C@]1(CC#Cc1cccs1)C(=O)O
InChIInChI=1S/C17H17FO4S/c1-16(2)13(10-12(18)14(19)22-3)17(16,15(20)21)8-4-6-11-7-5-9-23-11/h5,7,9-10,13H,8H2,1-3H3,(H,20,21)/b12-10-/t13-,17-/m0/s1
InChIKeyDSLJNPGELNDDHS-ZSQBLGIVSA-N
XLogP3.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.24
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'}

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Related Compounds

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
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
4-Thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 21421329
6-Thiophen-2-ylhex-4-en-1-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 53648242
1-Thiophen-2-ylpent-1-en-4-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 54000416
Methyl 2-[1-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107778090
(E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-2-yl]prop-2-enoic acid
CID 107778094
(E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 107778095

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C(F)=C/[C@H]1C(C)(C)[C@]1(CC#Cc1cccs1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is DSLJNPGELNDDHS-ZSQBLGIVSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-16(2)13(10-12(18)14(19)22-3)17(16,15(20)21)8-4-6-11-7-5-9-23-11/h5,7,9-10,13H,8H2,1-3H3,(H,20,21)/b12-10-/t13-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 336.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67799248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).