tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate

C12H15ClN2O3 — CID 140703879

IUPACtert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate
SMILESCC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-7(16)10-9(13)5-8(6-14-10)15-11(17)18-12(2,3)4/h5-6H,1-4H3,(H,15,17)
InChIKeyODKDUNICKFYNLP-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate

tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate (PubChem CID 140703879) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate
PubChem CID140703879
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Nametert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate
SMILESCC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-7(16)10-9(13)5-8(6-14-10)15-11(17)18-12(2,3)4/h5-6H,1-4H3,(H,15,17)
InChIKeyODKDUNICKFYNLP-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160630179
tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591
tert-butyl N-(5-hydroxy-3-pyridinyl)carbamate
CID 57421818
tert-butyl N-(2-acetyl-4-pyridinyl)carbamate
CID 69108642
tert-butyl N-(5-trimethylstannyl-3-pyridinyl)carbamate
CID 131735483
chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 165441031
tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate
CID 65142779
tert-butyl N-[6-(4-chloroanilino)-3-pyridinyl]carbamate
CID 113018638
3-[(2-methylpropan-2-yl)oxycarbonylamino]quinoline-7-carboxylic acid
CID 155896659
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate
CID 174776753
tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate
CID 170012545

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate (CID 140703879) is tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate is CC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate?
The InChIKey is ODKDUNICKFYNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7(16)10-9(13)5-8(6-14-10)15-11(17)18-12(2,3)4/h5-6H,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate?
tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate has a molecular weight of 270.72 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate is sourced from PubChem (CID 140703879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).