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

C17H17FO4S — CID 67797764

IUPACcis-(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
SMILESCOC(=O)/C(F)=C/[C@H]1C(C)(C)[C@]1(CC#Cc1ccsc1)C(=O)O
InChIInChI=1S/C17H17FO4S/c1-16(2)13(9-12(18)14(19)22-3)17(16,15(20)21)7-4-5-11-6-8-23-10-11/h6,8-10,13H,7H2,1-3H3,(H,20,21)/b12-9-/t13-,17-/m0/s1
InChIKeyBCGHBGHNKWSTJP-XWMZGADDSA-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-3-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-3-ylprop-2-ynyl)cyclopropane-1-carboxylic acid (PubChem CID 67797764) 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-3-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-3-ylprop-2-ynyl)cyclopropane-1-carboxylic acid
PubChem CID67797764
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-3-ylprop-2-ynyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)/C(F)=C/[C@H]1C(C)(C)[C@]1(CC#Cc1ccsc1)C(=O)O
InChIInChI=1S/C17H17FO4S/c1-16(2)13(9-12(18)14(19)22-3)17(16,15(20)21)7-4-5-11-6-8-23-10-11/h6,8-10,13H,7H2,1-3H3,(H,20,21)/b12-9-/t13-,17-/m0/s1
InChIKeyBCGHBGHNKWSTJP-XWMZGADDSA-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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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-3-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-3-ylprop-2-ynyl)cyclopropane-1-carboxylic acid (CID 67797764) is 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.
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-3-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-3-ylprop-2-ynyl)cyclopropane-1-carboxylic acid is COC(=O)/C(F)=C/[C@H]1C(C)(C)[C@]1(CC#Cc1ccsc1)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-3-ylprop-2-ynyl)cyclopropane-1-carboxylic acid?
The InChIKey is BCGHBGHNKWSTJP-XWMZGADDSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-16(2)13(9-12(18)14(19)22-3)17(16,15(20)21)7-4-5-11-6-8-23-10-11/h6,8-10,13H,7H2,1-3H3,(H,20,21)/b12-9-/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-3-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-3-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-3-ylprop-2-ynyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67797764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).