2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate

C13H15ClN2O4 — CID 146532087

IUPAC2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate
SMILESC/C(=C\Nc1ccc(Cl)nc1)C(=O)OC(C)(C)OC=O
InChIInChI=1S/C13H15ClN2O4/c1-9(12(18)20-13(2,3)19-8-17)6-15-10-4-5-11(14)16-7-10/h4-8,15H,1-3H3/b9-6+
InChIKeyUTXXTVGMXGQQFH-RMKNXTFCSA-N
MW298.73 g/mol
LogP2.50
Rot. Bonds6

About 2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate

2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate (PubChem CID 146532087) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate.

Molecular Properties

Compound Name2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate
PubChem CID146532087
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate
SMILESC/C(=C\Nc1ccc(Cl)nc1)C(=O)OC(C)(C)OC=O
InChIInChI=1S/C13H15ClN2O4/c1-9(12(18)20-13(2,3)19-8-17)6-15-10-4-5-11(14)16-7-10/h4-8,15H,1-3H3/b9-6+
InChIKeyUTXXTVGMXGQQFH-RMKNXTFCSA-N
XLogP2.50
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate?
The IUPAC name of 2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate (CID 146532087) is 2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate.
What is the SMILES notation for 2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate?
The canonical SMILES for 2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate is C/C(=C\Nc1ccc(Cl)nc1)C(=O)OC(C)(C)OC=O.
What is the InChIKey of 2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate?
The InChIKey is UTXXTVGMXGQQFH-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-9(12(18)20-13(2,3)19-8-17)6-15-10-4-5-11(14)16-7-10/h4-8,15H,1-3H3/b9-6+.
What are the key properties of 2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate?
2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate has a molecular weight of 298.73 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyloxypropan-2-yl (E)-3-[(6-chloro-3-pyridinyl)amino]-2-methylprop-2-enoate is sourced from PubChem (CID 146532087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).