ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate

C18H25FN2O6 — CID 118878070

IUPACethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C18H25FN2O6/c1-8-25-14(22)13-12(19)9-11(10-20-13)21(15(23)26-17(2,3)4)16(24)27-18(5,6)7/h9-10H,8H2,1-7H3
InChIKeySCRJGDWKGPBZOI-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.07
Rot. Bonds3

About ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate

ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate (PubChem CID 118878070) has the molecular formula C18H25FN2O6 and a molecular weight of 384.40 g/mol. Its IUPAC name is ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate
PubChem CID118878070
Molecular FormulaC18H25FN2O6
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Nameethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C18H25FN2O6/c1-8-25-14(22)13-12(19)9-11(10-20-13)21(15(23)26-17(2,3)4)16(24)27-18(5,6)7/h9-10H,8H2,1-7H3
InChIKeySCRJGDWKGPBZOI-UHFFFAOYSA-N
XLogP4.07
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487874
[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487881
Methyl 5-aminopyridine-2-carboxylate
CID 12457877
Ethyl 5-aminopyridine-2-carboxylate
CID 13816714
US11390631, Example 137
CID 126482643
US11390631, Example 314
CID 126483034
3-(4-Morpholinyl)-2-pyridinecarboxylic acid ethyl ester
CID 126483068
5-{[(Tert-butoxy)carbonyl]amino}pyridine-2-carboxylic acid
CID 28875521
Ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
Methyl 3-((tert-butoxycarbonyl)amino)picolinate
CID 49760370
Methyl 5-amino-3-methylpyridine-2-carboxylate
CID 69580862
tert-Butyl 3-fluoropicolinate
CID 92134008

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate?
The IUPAC name of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate (CID 118878070) is ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate is CCOC(=O)c1ncc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate?
The InChIKey is SCRJGDWKGPBZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O6/c1-8-25-14(22)13-12(19)9-11(10-20-13)21(15(23)26-17(2,3)4)16(24)27-18(5,6)7/h9-10H,8H2,1-7H3.
What are the key properties of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate?
ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate has a molecular weight of 384.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoropyridine-2-carboxylate is sourced from PubChem (CID 118878070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).