ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate

C15H20ClN3O5 — CID 167022503

IUPACethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)ncc1C(=O)N(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20ClN3O5/c1-6-23-13(21)9-7-11(16)17-8-10(9)12(20)19(5)18-14(22)24-15(2,3)4/h7-8H,6H2,1-5H3,(H,18,22)
InChIKeyPCNQZRBIGTVJPG-UHFFFAOYSA-N
MW357.79 g/mol
LogP2.42
Rot. Bonds3

About ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate

ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate (PubChem CID 167022503) has the molecular formula C15H20ClN3O5 and a molecular weight of 357.79 g/mol. Its IUPAC name is ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate
PubChem CID167022503
Molecular FormulaC15H20ClN3O5
Molecular Weight357.79 g/mol
Exact Mass357.11
IUPAC Nameethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)ncc1C(=O)N(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20ClN3O5/c1-6-23-13(21)9-7-11(16)17-8-10(9)12(20)19(5)18-14(22)24-15(2,3)4/h7-8H,6H2,1-5H3,(H,18,22)
InChIKeyPCNQZRBIGTVJPG-UHFFFAOYSA-N
XLogP2.42
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate
CID 167022667
ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 86657942
2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 52987939
[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 158099879
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 6-chloro-4-[[(1S)-3-fluorocyclopentyl]amino]pyridine-3-carboxylate
CID 118206480
ethyl 4-(2,4-dichlorophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 22142847
ethyl 2,4-dichloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 68642230
ethyl 6-chloro-4-[[(2S)-2-hydroxycyclopentyl]amino]pyridine-3-carboxylate
CID 90134297

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate (CID 167022503) is ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate is CCOC(=O)c1cc(Cl)ncc1C(=O)N(C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate?
The InChIKey is PCNQZRBIGTVJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O5/c1-6-23-13(21)9-7-11(16)17-8-10(9)12(20)19(5)18-14(22)24-15(2,3)4/h7-8H,6H2,1-5H3,(H,18,22).
What are the key properties of ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate?
ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate has a molecular weight of 357.79 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate is sourced from PubChem (CID 167022503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).