trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate

C13H19F2NO6 — CID 118183992

IUPACtrans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
SMILESCOC(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)OC)C[C@H]1C(F)F
InChIInChI=1S/C13H19F2NO6/c1-12(2,3)22-11(19)16(10(18)21-5)13(9(17)20-4)6-7(13)8(14)15/h7-8H,6H2,1-5H3/t7-,13+/m0/s1
InChIKeyIYBWCOZTFZDWOV-WPPNPWJKSA-N
MW323.29 g/mol
LogP2.19
Rot. Bonds3

About trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 118183992) has the molecular formula C13H19F2NO6 and a molecular weight of 323.29 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
PubChem CID118183992
Molecular FormulaC13H19F2NO6
Molecular Weight323.29 g/mol
Exact Mass323.12
IUPAC Nametrans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
SMILESCOC(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)OC)C[C@H]1C(F)F
InChIInChI=1S/C13H19F2NO6/c1-12(2,3)22-11(19)16(10(18)21-5)13(9(17)20-4)6-7(13)8(14)15/h7-8H,6H2,1-5H3/t7-,13+/m0/s1
InChIKeyIYBWCOZTFZDWOV-WPPNPWJKSA-N
XLogP2.19
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate (CID 118183992) is trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate is COC(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)OC)C[C@H]1C(F)F.
What is the InChIKey of trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is IYBWCOZTFZDWOV-WPPNPWJKSA-N. The full InChI is InChI=1S/C13H19F2NO6/c1-12(2,3)22-11(19)16(10(18)21-5)13(9(17)20-4)6-7(13)8(14)15/h7-8H,6H2,1-5H3/t7-,13+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 323.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-(difluoromethyl)-1-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 118183992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).