methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C10H15FO4 — CID 25228156

IUPACmethyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1/C=C/CF
InChIInChI=1S/C10H15FO4/c1-10(2)14-7(5-4-6-11)8(15-10)9(12)13-3/h4-5,7-8H,6H2,1-3H3/b5-4+/t7-,8+/m1/s1
InChIKeyMJCIAAMXJCXKFO-VWFQECGMSA-N
MW218.22 g/mol
LogP1.21
Rot. Bonds3

About methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 25228156) has the molecular formula C10H15FO4 and a molecular weight of 218.22 g/mol. Its IUPAC name is methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID25228156
Molecular FormulaC10H15FO4
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Namemethyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1/C=C/CF
InChIInChI=1S/C10H15FO4/c1-10(2)14-7(5-4-6-11)8(15-10)9(12)13-3/h4-5,7-8H,6H2,1-3H3/b5-4+/t7-,8+/m1/s1
InChIKeyMJCIAAMXJCXKFO-VWFQECGMSA-N
XLogP1.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

Vlysfroiivaenj-rnfrbkrxsa-
CID 13846565
(3As,7ar)-2,2-dimethyl-7ah-benzo[1,3]dioxole-3a-carboxylic acid methyl ester
CID 10584559
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 22831652
methyl (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-2-carboxylate
CID 101952795
(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid
CID 102220969
Methyl (z)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 129748885
Methyl (e)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 129749391
ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134855261
methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134860171
(3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 162410593
methyl (4R,5S)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 25228277

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 25228156) is methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@H]1OC(C)(C)O[C@@H]1/C=C/CF.
What is the InChIKey of methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is MJCIAAMXJCXKFO-VWFQECGMSA-N. The full InChI is InChI=1S/C10H15FO4/c1-10(2)14-7(5-4-6-11)8(15-10)9(12)13-3/h4-5,7-8H,6H2,1-3H3/b5-4+/t7-,8+/m1/s1.
What are the key properties of methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 218.22 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 25228156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).