ethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate

C14H17ClFN3O4 — CID 146213782

IUPACethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1ncc(NC(=O)CCl)cc1F
InChIInChI=1S/C14H17ClFN3O4/c1-2-23-12(21)4-3-5-17-14(22)13-10(16)6-9(8-18-13)19-11(20)7-15/h6,8H,2-5,7H2,1H3,(H,17,22)(H,19,20)
InChIKeyHNVHPIWODNLENJ-UHFFFAOYSA-N
MW345.76 g/mol
LogP1.47
Rot. Bonds8

About ethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate

ethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate (PubChem CID 146213782) has the molecular formula C14H17ClFN3O4 and a molecular weight of 345.76 g/mol. Its IUPAC name is ethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate
PubChem CID146213782
Molecular FormulaC14H17ClFN3O4
Molecular Weight345.76 g/mol
Exact Mass345.09
IUPAC Nameethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1ncc(NC(=O)CCl)cc1F
InChIInChI=1S/C14H17ClFN3O4/c1-2-23-12(21)4-3-5-17-14(22)13-10(16)6-9(8-18-13)19-11(20)7-15/h6,8H,2-5,7H2,1H3,(H,17,22)(H,19,20)
InChIKeyHNVHPIWODNLENJ-UHFFFAOYSA-N
XLogP1.47
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate (CID 146213782) is ethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1ncc(NC(=O)CCl)cc1F.
What is the InChIKey of ethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate?
The InChIKey is HNVHPIWODNLENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O4/c1-2-23-12(21)4-3-5-17-14(22)13-10(16)6-9(8-18-13)19-11(20)7-15/h6,8H,2-5,7H2,1H3,(H,17,22)(H,19,20).
What are the key properties of ethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate?
ethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate has a molecular weight of 345.76 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 146213782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).