3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate

C15H19FO4 — CID 25265203

IUPAC3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
SMILESCOC(=O)[C@](F)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19FO4/c1-14(2,3)20-13(18)15(16,12(17)19-4)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3/t15-/m1/s1
InChIKeyNFUNVIKPNXQJSL-OAHLLOKOSA-N
MW282.31 g/mol
LogP2.45
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate

3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate (PubChem CID 25265203) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
PubChem CID25265203
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
SMILESCOC(=O)[C@](F)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19FO4/c1-14(2,3)20-13(18)15(16,12(17)19-4)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3/t15-/m1/s1
InChIKeyNFUNVIKPNXQJSL-OAHLLOKOSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59448709
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
methyl 2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 77265757
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 10922854
methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate
CID 134892502
2-benzyl-2-fluoro-3-oxobutanoic acid
CID 146169302
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate (CID 25265203) is 3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate is COC(=O)[C@](F)(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate?
The InChIKey is NFUNVIKPNXQJSL-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19FO4/c1-14(2,3)20-13(18)15(16,12(17)19-4)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3/t15-/m1/s1.
What are the key properties of 3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate?
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate has a molecular weight of 282.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate is sourced from PubChem (CID 25265203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).