1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

C14H24FNO6 — CID 14679667

IUPAC1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCCOC(=O)C(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H24FNO6/c1-6-21-11(17)9(15)7-8-10(12(18)20-5)16-13(19)22-14(2,3)4/h9-10H,6-8H2,1-5H3,(H,16,19)/t9?,10-/m0/s1
InChIKeyJCFWSIWSCBUQAE-AXDSSHIGSA-N
MW321.35 g/mol
LogP1.73
Rot. Bonds7

About 1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (PubChem CID 14679667) has the molecular formula C14H24FNO6 and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
PubChem CID14679667
Molecular FormulaC14H24FNO6
Molecular Weight321.35 g/mol
Exact Mass321.16
IUPAC Name1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCCOC(=O)C(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H24FNO6/c1-6-21-11(17)9(15)7-8-10(12(18)20-5)16-13(19)22-14(2,3)4/h9-10H,6-8H2,1-5H3,(H,16,19)/t9?,10-/m0/s1
InChIKeyJCFWSIWSCBUQAE-AXDSSHIGSA-N
XLogP1.73
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.73
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 1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (CID 14679667) is 1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is CCOC(=O)C(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The InChIKey is JCFWSIWSCBUQAE-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H24FNO6/c1-6-21-11(17)9(15)7-8-10(12(18)20-5)16-13(19)22-14(2,3)4/h9-10H,6-8H2,1-5H3,(H,16,19)/t9?,10-/m0/s1.
What are the key properties of 1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate has a molecular weight of 321.35 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl (5S)-2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is sourced from PubChem (CID 14679667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).