methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate

C17H24FNO6 — CID 171885390

IUPACmethyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCNC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C17H24FNO6/c1-17(2,3)25-16(23)19-8-7-13(20)14(21)10-5-6-12(18)11(9-10)15(22)24-4/h5-6,9,13-14,20-21H,7-8H2,1-4H3,(H,19,23)
InChIKeyOPDSARVNJRVHNY-UHFFFAOYSA-N
MW357.38 g/mol
LogP1.92
Rot. Bonds6

About methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate

methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate (PubChem CID 171885390) has the molecular formula C17H24FNO6 and a molecular weight of 357.38 g/mol. Its IUPAC name is methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
PubChem CID171885390
Molecular FormulaC17H24FNO6
Molecular Weight357.38 g/mol
Exact Mass357.16
IUPAC Namemethyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCNC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C17H24FNO6/c1-17(2,3)25-16(23)19-8-7-13(20)14(21)10-5-6-12(18)11(9-10)15(22)24-4/h5-6,9,13-14,20-21H,7-8H2,1-4H3,(H,19,23)
InChIKeyOPDSARVNJRVHNY-UHFFFAOYSA-N
XLogP1.92
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate with MolForge

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Related Compounds

tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885289
tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884667
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
CID 171885782
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
tert-butyl N-[4-(4-acetyl-3-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885168
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885986

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate (CID 171885390) is methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate is COC(=O)c1cc(C(O)C(O)CCNC(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate?
The InChIKey is OPDSARVNJRVHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO6/c1-17(2,3)25-16(23)19-8-7-13(20)14(21)10-5-6-12(18)11(9-10)15(22)24-4/h5-6,9,13-14,20-21H,7-8H2,1-4H3,(H,19,23).
What are the key properties of methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate?
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate has a molecular weight of 357.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate is sourced from PubChem (CID 171885390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).