1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate

C13H20FNO6 — CID 50902627

IUPAC1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1(F)CC1(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H20FNO6/c1-6-20-8(16)12(14)7-13(12,9(17)19-5)15-10(18)21-11(2,3)4/h6-7H2,1-5H3,(H,15,18)
InChIKeyLMGQTXMZWKILIL-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.10
Rot. Bonds4

About 1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate

1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate (PubChem CID 50902627) has the molecular formula C13H20FNO6 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
PubChem CID50902627
Molecular FormulaC13H20FNO6
Molecular Weight305.30 g/mol
Exact Mass305.13
IUPAC Name1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1(F)CC1(NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H20FNO6/c1-6-20-8(16)12(14)7-13(12,9(17)19-5)15-10(18)21-11(2,3)4/h6-7H2,1-5H3,(H,15,18)
InChIKeyLMGQTXMZWKILIL-UHFFFAOYSA-N
XLogP1.10
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

cis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 50902713
2-O-ethyl 1-O-methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 57519358
2-O-ethyl 1-O-methyl (2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 68172477
trans-2-O-ethyl 1-O-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 123624308
cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 134946039
1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 135061602
cis-2-O-ethyl 1-O-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 135062882
2-O-ethyl 1-O-methyl (1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 135063638
trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 50903254
methyl (2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 68172495
cis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11778805
1-O-methyl 2-O-ethyl 1-acetylamino-1,2-cyclopropanedicarboxylate
CID 92016558

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate (CID 50902627) is 1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate is CCOC(=O)C1(F)CC1(NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate?
The InChIKey is LMGQTXMZWKILIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO6/c1-6-20-8(16)12(14)7-13(12,9(17)19-5)15-10(18)21-11(2,3)4/h6-7H2,1-5H3,(H,15,18).
What are the key properties of 1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate?
1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate has a molecular weight of 305.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-methyl 1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 50902627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).