tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate

C13H16ClN3O4 — CID 176549218

IUPACtert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)Cl)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H16ClN3O4/c1-7-5-8(16-11(19)9(14)18)6-15-10(7)17-12(20)21-13(2,3)4/h5-6H,1-4H3,(H,16,19)(H,15,17,20)
InChIKeyCIZNGGZBOWLLDU-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate

tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate (PubChem CID 176549218) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate
PubChem CID176549218
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Nametert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)Cl)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H16ClN3O4/c1-7-5-8(16-11(19)9(14)18)6-15-10(7)17-12(20)21-13(2,3)4/h5-6H,1-4H3,(H,16,19)(H,15,17,20)
InChIKeyCIZNGGZBOWLLDU-UHFFFAOYSA-N
XLogP2.44
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[[2-(2-cyclohexylpiperidin-1-yl)-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752750
methyl 5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 142212585
tert-butyl N-[5-[[2-[(2S,5R)-2,5-dimethylpiperidin-2-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 166022561
tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2R)-2-phenylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate
CID 167033491
tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164751766
tert-butyl N-[5-[[2-[(2R,5S)-2-(3,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164753119
tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164753133
tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752601
tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
CID 164752417
tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate
CID 164753900
tert-butyl N-[5-[[2-[(2S,5R)-2-(3-hydroxy-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752540
[4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate
CID 164753507

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate (CID 176549218) is tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)Cl)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate?
The InChIKey is CIZNGGZBOWLLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-7-5-8(16-11(19)9(14)18)6-15-10(7)17-12(20)21-13(2,3)4/h5-6H,1-4H3,(H,16,19)(H,15,17,20).
What are the key properties of tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate has a molecular weight of 313.74 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 176549218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).