dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate

C17H30FNO6 — CID 87532119

IUPACdimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
SMILESCOC(=O)CC(CCCF)CC(CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H30FNO6/c1-17(2,3)25-16(22)19-13(11-15(21)24-5)9-12(7-6-8-18)10-14(20)23-4/h12-13H,6-11H2,1-5H3,(H,19,22)
InChIKeyVJIOSUFIKTVBBM-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.76
Rot. Bonds10

About dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate

dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate (PubChem CID 87532119) has the molecular formula C17H30FNO6 and a molecular weight of 363.43 g/mol. Its IUPAC name is dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate.

Molecular Properties

Compound Namedimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
PubChem CID87532119
Molecular FormulaC17H30FNO6
Molecular Weight363.43 g/mol
Exact Mass363.21
IUPAC Namedimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
SMILESCOC(=O)CC(CCCF)CC(CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H30FNO6/c1-17(2,3)25-16(22)19-13(11-15(21)24-5)9-12(7-6-8-18)10-14(20)23-4/h12-13H,6-11H2,1-5H3,(H,19,22)
InChIKeyVJIOSUFIKTVBBM-UHFFFAOYSA-N
XLogP2.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The IUPAC name of dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate (CID 87532119) is dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate.
What is the SMILES notation for dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The canonical SMILES for dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate is COC(=O)CC(CCCF)CC(CC(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The InChIKey is VJIOSUFIKTVBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30FNO6/c1-17(2,3)25-16(22)19-13(11-15(21)24-5)9-12(7-6-8-18)10-14(20)23-4/h12-13H,6-11H2,1-5H3,(H,19,22).
What are the key properties of dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate has a molecular weight of 363.43 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate is sourced from PubChem (CID 87532119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).