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

C18H32FNO6 — CID 87532021

IUPACdimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
SMILESCOC(=O)CC(CCC(C)F)CC(CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32FNO6/c1-12(19)7-8-13(10-15(21)24-5)9-14(11-16(22)25-6)20-17(23)26-18(2,3)4/h12-14H,7-11H2,1-6H3,(H,20,23)
InChIKeySWZODCOLTQXVFN-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.15
Rot. Bonds10

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

dimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate (PubChem CID 87532021) has the molecular formula C18H32FNO6 and a molecular weight of 377.45 g/mol. Its IUPAC name is dimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate.

Molecular Properties

Compound Namedimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
PubChem CID87532021
Molecular FormulaC18H32FNO6
Molecular Weight377.45 g/mol
Exact Mass377.22
IUPAC Namedimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
SMILESCOC(=O)CC(CCC(C)F)CC(CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32FNO6/c1-12(19)7-8-13(10-15(21)24-5)9-14(11-16(22)25-6)20-17(23)26-18(2,3)4/h12-14H,7-11H2,1-6H3,(H,20,23)
InChIKeySWZODCOLTQXVFN-UHFFFAOYSA-N
XLogP3.15
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.15
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-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The IUPAC name of dimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate (CID 87532021) is dimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate.
What is the SMILES notation for dimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The canonical SMILES for dimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate is COC(=O)CC(CCC(C)F)CC(CC(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
The InChIKey is SWZODCOLTQXVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32FNO6/c1-12(19)7-8-13(10-15(21)24-5)9-14(11-16(22)25-6)20-17(23)26-18(2,3)4/h12-14H,7-11H2,1-6H3,(H,20,23).
What are the key properties of dimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?
dimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate has a molecular weight of 377.45 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-fluorobutyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate is sourced from PubChem (CID 87532021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).