methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate

C16H20FNO4 — CID 118304559

IUPACmethyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
SMILESCOC(=O)c1cc(F)ccc1[C@@H]1C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-13-8-11(13)10-6-5-9(17)7-12(10)14(19)21-4/h5-7,11,13H,8H2,1-4H3,(H,18,20)/t11-,13+/m0/s1
InChIKeyAIRIMYRVWJOWBS-WCQYABFASA-N
MW309.34 g/mol
LogP2.99
Rot. Bonds3

About methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate

methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate (PubChem CID 118304559) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
PubChem CID118304559
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Namemethyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
SMILESCOC(=O)c1cc(F)ccc1[C@@H]1C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-13-8-11(13)10-6-5-9(17)7-12(10)14(19)21-4/h5-7,11,13H,8H2,1-4H3,(H,18,20)/t11-,13+/m0/s1
InChIKeyAIRIMYRVWJOWBS-WCQYABFASA-N
XLogP2.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate with MolForge

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Related Compounds

methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304016
methyl 5-methyl-4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]thiophene-2-carboxylate
CID 118432774
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
methyl 4-methyl-3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzenesulfonate
CID 141410841
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[2-[4-amino-2-(methylsulfonylmethyl)phenyl]cyclopropyl]carbamate
CID 140828389
methyl 2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 144535297
tert-butyl N-[(1R,2S)-2-(4-aminophenyl)cyclopropyl]carbamate
CID 86673140
methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate
CID 131550925

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate?
The IUPAC name of methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate (CID 118304559) is methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate is COC(=O)c1cc(F)ccc1[C@@H]1C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate?
The InChIKey is AIRIMYRVWJOWBS-WCQYABFASA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-13-8-11(13)10-6-5-9(17)7-12(10)14(19)21-4/h5-7,11,13H,8H2,1-4H3,(H,18,20)/t11-,13+/m0/s1.
What are the key properties of methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate?
methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate has a molecular weight of 309.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate is sourced from PubChem (CID 118304559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).