trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid

C10H15FO4 — CID 118909945

IUPACtrans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid
SMILESCC1(C)OC[C@H]([C@]2(C)C[C@]2(F)C(=O)O)O1
InChIInChI=1S/C10H15FO4/c1-8(2)14-4-6(15-8)9(3)5-10(9,11)7(12)13/h6H,4-5H2,1-3H3,(H,12,13)/t6-,9+,10+/m1/s1
InChIKeyNIDXVANNBYPQAX-UASFKTIASA-N
MW218.22 g/mol
LogP1.34
Rot. Bonds2

About trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid (PubChem CID 118909945) has the molecular formula C10H15FO4 and a molecular weight of 218.22 g/mol. Its IUPAC name is trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid
PubChem CID118909945
Molecular FormulaC10H15FO4
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Nametrans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid
SMILESCC1(C)OC[C@H]([C@]2(C)C[C@]2(F)C(=O)O)O1
InChIInChI=1S/C10H15FO4/c1-8(2)14-4-6(15-8)9(3)5-10(9,11)7(12)13/h6H,4-5H2,1-3H3,(H,12,13)/t6-,9+,10+/m1/s1
InChIKeyNIDXVANNBYPQAX-UASFKTIASA-N
XLogP1.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid (CID 118909945) is trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid is CC1(C)OC[C@H]([C@]2(C)C[C@]2(F)C(=O)O)O1.
What is the InChIKey of trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is NIDXVANNBYPQAX-UASFKTIASA-N. The full InChI is InChI=1S/C10H15FO4/c1-8(2)14-4-6(15-8)9(3)5-10(9,11)7(12)13/h6H,4-5H2,1-3H3,(H,12,13)/t6-,9+,10+/m1/s1.
What are the key properties of trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid has a molecular weight of 218.22 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluoro-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 118909945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).