methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate

C11H13FO4 — CID 59051300

IUPACmethyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=C(F)C=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H13FO4/c1-11(2)15-7-5-4-6(12)8(9(7)16-11)10(13)14-3/h4-5,7,9H,1-3H3/t7-,9-/m0/s1
InChIKeyJNPJHPBWXGENGF-CBAPKCEASA-N
MW228.22 g/mol
LogP1.47
Rot. Bonds1

About methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate

methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate (PubChem CID 59051300) has the molecular formula C11H13FO4 and a molecular weight of 228.22 g/mol. Its IUPAC name is methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
PubChem CID59051300
Molecular FormulaC11H13FO4
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Namemethyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)C1=C(F)C=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H13FO4/c1-11(2)15-7-5-4-6(12)8(9(7)16-11)10(13)14-3/h4-5,7,9H,1-3H3/t7-,9-/m0/s1
InChIKeyJNPJHPBWXGENGF-CBAPKCEASA-N
XLogP1.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate with MolForge

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Related Compounds

ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
methyl (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 101778683
methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate
CID 135039393
methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 162415989
Tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
CID 545676
methyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 10512627
1,3-Cyclohexadiene-1-carboxylic acid, 5-(acetyloxy)-6-methoxy-, methyl ester, trans-
CID 22213049
prop-2-ynyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44179051
1,3-Cyclohexadiene-1-carboxylic acid, 5-(acetyloxy)-6-methoxy-, 1,1-dimethylethyl ester, trans-
CID 91692966
Methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 58798894
2,2-Dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylic acid
CID 67086722
Ethyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 74931985

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate (CID 59051300) is methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate is COC(=O)C1=C(F)C=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is JNPJHPBWXGENGF-CBAPKCEASA-N. The full InChI is InChI=1S/C11H13FO4/c1-11(2)15-7-5-4-6(12)8(9(7)16-11)10(13)14-3/h4-5,7,9H,1-3H3/t7-,9-/m0/s1.
What are the key properties of methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate?
methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 228.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aS)-5-fluoro-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 59051300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).