dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate

C15H20FNO7 — CID 154713410

IUPACdimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1ccco1
InChIInChI=1S/C15H20FNO7/c1-14(2,3)24-13(20)17-10(9-7-6-8-23-9)15(16,11(18)21-4)12(19)22-5/h6-8,10H,1-5H3,(H,17,20)/t10-/m0/s1
InChIKeyOUPAUDUDAHHBAK-JTQLQIEISA-N
MW345.32 g/mol
LogP1.90
Rot. Bonds5

About dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate

dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate (PubChem CID 154713410) has the molecular formula C15H20FNO7 and a molecular weight of 345.32 g/mol. Its IUPAC name is dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
PubChem CID154713410
Molecular FormulaC15H20FNO7
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Namedimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1ccco1
InChIInChI=1S/C15H20FNO7/c1-14(2,3)24-13(20)17-10(9-7-6-8-23-9)15(16,11(18)21-4)12(19)22-5/h6-8,10H,1-5H3,(H,17,20)/t10-/m0/s1
InChIKeyOUPAUDUDAHHBAK-JTQLQIEISA-N
XLogP1.90
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate
CID 102521028
tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate
CID 23236676
tert-butyl N-[(1R,2R)-1-(furan-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 170565124
tert-butyl N-[1-(furan-2-yl)-2-oxoethyl]carbamate
CID 130003969
tert-butyl N-[(1S)-1-(furan-2-yl)-3-hydroxypropyl]carbamate
CID 50941092
dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102476683
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852
tert-butyl N-[(1R,2R)-1-(furan-2-yl)-2-(methoxymethoxy)but-3-enyl]carbamate
CID 101373628
tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102575578
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
tert-butyl N-[(R)-furan-2-yl-[(2R)-2-methyl-3-oxo-1H-inden-2-yl]methyl]carbamate
CID 132574724
tert-butyl N-[furan-2-yl-[(3R)-pyrrolidin-3-yl]methyl]carbamate
CID 20741396

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?
The IUPAC name of dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate (CID 154713410) is dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?
The canonical SMILES for dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate is COC(=O)C(F)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1ccco1.
What is the InChIKey of dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?
The InChIKey is OUPAUDUDAHHBAK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20FNO7/c1-14(2,3)24-13(20)17-10(9-7-6-8-23-9)15(16,11(18)21-4)12(19)22-5/h6-8,10H,1-5H3,(H,17,20)/t10-/m0/s1.
What are the key properties of dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?
dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate has a molecular weight of 345.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate is sourced from PubChem (CID 154713410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).