tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate

C12H15ClN2O3 — CID 167022667

IUPACtert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate
SMILESCNC(=O)c1cnc(Cl)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C12H15ClN2O3/c1-12(2,3)18-11(17)7-5-9(13)15-6-8(7)10(16)14-4/h5-6H,1-4H3,(H,14,16)
InChIKeyBEVIUAWTXNOUIX-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.05
Rot. Bonds2

About tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate

tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate (PubChem CID 167022667) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate
PubChem CID167022667
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Nametert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate
SMILESCNC(=O)c1cnc(Cl)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C12H15ClN2O3/c1-12(2,3)18-11(17)7-5-9(13)15-6-8(7)10(16)14-4/h5-6H,1-4H3,(H,14,16)
InChIKeyBEVIUAWTXNOUIX-UHFFFAOYSA-N
XLogP2.05
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 52987939
tert-butyl 4-(4-bromo-2-chloroanilino)-6-chloropyridine-3-carboxylate
CID 86596778
ethyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]pyridine-4-carboxylate
CID 167022503
tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate
CID 90135042
tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 172818314
methyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 71512051
6-chloro-4-[(3,5-dimethoxybenzoyl)amino]-N-methylpyridine-3-carboxamide
CID 156880859
2,5-dichloro-N-(2-hydroxy-2-methylpropyl)pyridine-4-carboxamide
CID 114918592
4-amino-3-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-2-carboxylic acid
CID 175130774
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
tert-butyl 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 142343536
tert-butyl 2,5-diaminopyridine-3-carboxylate
CID 133055490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate (CID 167022667) is tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate is CNC(=O)c1cnc(Cl)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate?
The InChIKey is BEVIUAWTXNOUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-12(2,3)18-11(17)7-5-9(13)15-6-8(7)10(16)14-4/h5-6H,1-4H3,(H,14,16).
What are the key properties of tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate?
tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate has a molecular weight of 270.72 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate is sourced from PubChem (CID 167022667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).