trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate

C8H11F2NO4 — CID 118183999

IUPACtrans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
SMILESCOC(=O)N[C@]1(C(=O)OC)C[C@H]1C(F)F
InChIInChI=1S/C8H11F2NO4/c1-14-6(12)8(11-7(13)15-2)3-4(8)5(9)10/h4-5H,3H2,1-2H3,(H,11,13)/t4-,8+/m0/s1
InChIKeyQAGPJIZOKSXILM-RNHFCUEFSA-N
MW223.17 g/mol
LogP0.54
Rot. Bonds3

About trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate (PubChem CID 118183999) has the molecular formula C8H11F2NO4 and a molecular weight of 223.17 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
PubChem CID118183999
Molecular FormulaC8H11F2NO4
Molecular Weight223.17 g/mol
Exact Mass223.07
IUPAC Nametrans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
SMILESCOC(=O)N[C@]1(C(=O)OC)C[C@H]1C(F)F
InChIInChI=1S/C8H11F2NO4/c1-14-6(12)8(11-7(13)15-2)3-4(8)5(9)10/h4-5H,3H2,1-2H3,(H,11,13)/t4-,8+/m0/s1
InChIKeyQAGPJIZOKSXILM-RNHFCUEFSA-N
XLogP0.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 73231611
methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 168942015
ethyl 2-(difluoromethyl)-1-formamidocyclopropane-1-carboxylate
CID 141170557
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 158428152
tert-butyl N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]carbamate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;dihydrochloride
CID 158472539
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
methyl 4-(difluoromethyl)-3-ethylpiperidine-3-carboxylate
CID 175554866
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 91353422
methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591
methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)cyclopropane-1-carboxylate
CID 89165047

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate (CID 118183999) is trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate is COC(=O)N[C@]1(C(=O)OC)C[C@H]1C(F)F.
What is the InChIKey of trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate?
The InChIKey is QAGPJIZOKSXILM-RNHFCUEFSA-N. The full InChI is InChI=1S/C8H11F2NO4/c1-14-6(12)8(11-7(13)15-2)3-4(8)5(9)10/h4-5H,3H2,1-2H3,(H,11,13)/t4-,8+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate has a molecular weight of 223.17 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 118183999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).