diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate

C17H21ClFN3O6 — CID 146213781

IUPACdiethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1F)C(=O)OCC
InChIInChI=1S/C17H21ClFN3O6/c1-3-27-14(24)6-5-12(17(26)28-4-2)22-16(25)15-11(19)7-10(9-20-15)21-13(23)8-18/h7,9,12H,3-6,8H2,1-2H3,(H,21,23)(H,22,25)/t12-/m0/s1
InChIKeyRFUGEUVIFBHHQR-LBPRGKRZSA-N
MW417.82 g/mol
LogP1.40
Rot. Bonds10

About diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate (PubChem CID 146213781) has the molecular formula C17H21ClFN3O6 and a molecular weight of 417.82 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
PubChem CID146213781
Molecular FormulaC17H21ClFN3O6
Molecular Weight417.82 g/mol
Exact Mass417.11
IUPAC Namediethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1F)C(=O)OCC
InChIInChI=1S/C17H21ClFN3O6/c1-3-27-14(24)6-5-12(17(26)28-4-2)22-16(25)15-11(19)7-10(9-20-15)21-13(23)8-18/h7,9,12H,3-6,8H2,1-2H3,(H,21,23)(H,22,25)/t12-/m0/s1
InChIKeyRFUGEUVIFBHHQR-LBPRGKRZSA-N
XLogP1.40
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate (CID 146213781) is diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1F)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is RFUGEUVIFBHHQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21ClFN3O6/c1-3-27-14(24)6-5-12(17(26)28-4-2)22-16(25)15-11(19)7-10(9-20-15)21-13(23)8-18/h7,9,12H,3-6,8H2,1-2H3,(H,21,23)(H,22,25)/t12-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 417.82 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 146213781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).