methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate

C13H19F2NO4 — CID 124634842

IUPACmethyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)C[C@@H]2[C@@H](C1)C2(F)F
InChIInChI=1S/C13H19F2NO4/c1-11(2,3)20-10(18)16-12(9(17)19-4)5-7-8(6-12)13(7,14)15/h7-8H,5-6H2,1-4H3,(H,16,18)/t7-,8-/m1/s1
InChIKeyYUWYOYSWMWBJCP-HTQZYQBOSA-N
MW291.29 g/mol
LogP2.10
Rot. Bonds2

About methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate

methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 124634842) has the molecular formula C13H19F2NO4 and a molecular weight of 291.29 g/mol. Its IUPAC name is methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
PubChem CID124634842
Molecular FormulaC13H19F2NO4
Molecular Weight291.29 g/mol
Exact Mass291.13
IUPAC Namemethyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)C[C@@H]2[C@@H](C1)C2(F)F
InChIInChI=1S/C13H19F2NO4/c1-11(2,3)20-10(18)16-12(9(17)19-4)5-7-8(6-12)13(7,14)15/h7-8H,5-6H2,1-4H3,(H,16,18)/t7-,8-/m1/s1
InChIKeyYUWYOYSWMWBJCP-HTQZYQBOSA-N
XLogP2.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

cis-trimethyl (1S,2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1,2,4-tricarboxylate
CID 10618437
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171936546
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 135349998
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936553
methyl 3-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 135396184
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936560
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate
CID 56975317
ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 167720931
sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 118957644
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate (CID 124634842) is methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)C[C@@H]2[C@@H](C1)C2(F)F.
What is the InChIKey of methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is YUWYOYSWMWBJCP-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H19F2NO4/c1-11(2,3)20-10(18)16-12(9(17)19-4)5-7-8(6-12)13(7,14)15/h7-8H,5-6H2,1-4H3,(H,16,18)/t7-,8-/m1/s1.
What are the key properties of methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate?
methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 291.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 124634842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).