(1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid

C14H13FO4 — CID 67048030

IUPAC(1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid
SMILESCCC(=O)c1ccc(F)c2c1OC[C@H]1C(C(=O)O)[C@@H]21
InChIInChI=1S/C14H13FO4/c1-2-9(16)6-3-4-8(15)12-10-7(5-19-13(6)12)11(10)14(17)18/h3-4,7,10-11H,2,5H2,1H3,(H,17,18)/t7-,10+,11?/m1/s1
InChIKeyRLRWTZMZWGRXCQ-OEMSQHKYSA-N
MW264.25 g/mol
LogP2.22
Rot. Bonds3

About (1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid

(1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid (PubChem CID 67048030) has the molecular formula C14H13FO4 and a molecular weight of 264.25 g/mol. Its IUPAC name is (1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid.

Molecular Properties

Compound Name(1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid
PubChem CID67048030
Molecular FormulaC14H13FO4
Molecular Weight264.25 g/mol
Exact Mass264.08
IUPAC Name(1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid
SMILESCCC(=O)c1ccc(F)c2c1OC[C@H]1C(C(=O)O)[C@@H]21
InChIInChI=1S/C14H13FO4/c1-2-9(16)6-3-4-8(15)12-10-7(5-19-13(6)12)11(10)14(17)18/h3-4,7,10-11H,2,5H2,1H3,(H,17,18)/t7-,10+,11?/m1/s1
InChIKeyRLRWTZMZWGRXCQ-OEMSQHKYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid?
The IUPAC name of (1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid (CID 67048030) is (1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid.
What is the SMILES notation for (1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid?
The canonical SMILES for (1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid is CCC(=O)c1ccc(F)c2c1OC[C@H]1C(C(=O)O)[C@@H]21.
What is the InChIKey of (1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid?
The InChIKey is RLRWTZMZWGRXCQ-OEMSQHKYSA-N. The full InChI is InChI=1S/C14H13FO4/c1-2-9(16)6-3-4-8(15)12-10-7(5-19-13(6)12)11(10)14(17)18/h3-4,7,10-11H,2,5H2,1H3,(H,17,18)/t7-,10+,11?/m1/s1.
What are the key properties of (1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid?
(1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid has a molecular weight of 264.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid is sourced from PubChem (CID 67048030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).