methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate

C16H22FNO6 — CID 170832666

IUPACmethyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C16H22FNO6/c1-16(2,3)24-15(22)18-8-12(19)13(20)10-6-5-9(7-11(10)17)14(21)23-4/h5-7,12-13,19-20H,8H2,1-4H3,(H,18,22)
InChIKeyNEVOVQWVDQERLR-UHFFFAOYSA-N
MW343.35 g/mol
LogP1.53
Rot. Bonds5

About methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate

methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate (PubChem CID 170832666) has the molecular formula C16H22FNO6 and a molecular weight of 343.35 g/mol. Its IUPAC name is methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate
PubChem CID170832666
Molecular FormulaC16H22FNO6
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Namemethyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C16H22FNO6/c1-16(2,3)24-15(22)18-8-12(19)13(20)10-6-5-9(7-11(10)17)14(21)23-4/h5-7,12-13,19-20H,8H2,1-4H3,(H,18,22)
InChIKeyNEVOVQWVDQERLR-UHFFFAOYSA-N
XLogP1.53
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 6438331
CID 6438331
CID 13603832
CID 13603832
CID 13603836
CID 13603836
CID 13603855
CID 13603855
CID 14407229
CID 14407229
CID 20240649
CID 20240649
CID 20501352
CID 20501352
CID 13603857
CID 13603857
CID 14560601
CID 14560601
CID 6917725
CID 6917725
CID 16640905
CID 16640905
CID 18454841
CID 18454841

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate (CID 170832666) is methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate is COC(=O)c1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate?
The InChIKey is NEVOVQWVDQERLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO6/c1-16(2,3)24-15(22)18-8-12(19)13(20)10-6-5-9(7-11(10)17)14(21)23-4/h5-7,12-13,19-20H,8H2,1-4H3,(H,18,22).
What are the key properties of methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate?
methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate has a molecular weight of 343.35 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-fluorobenzoate is sourced from PubChem (CID 170832666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).