tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate

C23H32N4O6 — CID 158085434

IUPACtert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate
SMILESCC(=O)c1ccnc(NC(=O)OC(C)(C)C)c1.COc1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H16N2O3.C11H16N2O3/c1-8(15)9-5-6-13-10(7-9)14-11(16)17-12(2,3)4;1-11(2,3)16-10(14)13-9-7-8(15-4)5-6-12-9/h5-7H,1-4H3,(H,13,14,16);5-7H,1-4H3,(H,12,13,14)
InChIKeyFNLMCPGLPXSFNC-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.07
Rot. Bonds4

About tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate

tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate (PubChem CID 158085434) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate
PubChem CID158085434
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Nametert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate
SMILESCC(=O)c1ccnc(NC(=O)OC(C)(C)C)c1.COc1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H16N2O3.C11H16N2O3/c1-8(15)9-5-6-13-10(7-9)14-11(16)17-12(2,3)4;1-11(2,3)16-10(14)13-9-7-8(15-4)5-6-12-9/h5-7H,1-4H3,(H,13,14,16);5-7H,1-4H3,(H,12,13,14)
InChIKeyFNLMCPGLPXSFNC-UHFFFAOYSA-N
XLogP5.07
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate
CID 174480721
ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate
CID 165379044
tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
CID 123844996
tert-butyl N-(2-acetyl-4-pyridinyl)carbamate
CID 69108642
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
4-hydroxy-N-(4-methoxy-2-pyridinyl)benzamide
CID 121273557
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]ethyl acetate
CID 139349598
tert-butyl N-pyrazin-2-ylcarbamate;ethane
CID 153338007
tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate
CID 140501047

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate (CID 158085434) is tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate is CC(=O)c1ccnc(NC(=O)OC(C)(C)C)c1.COc1ccnc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate?
The InChIKey is FNLMCPGLPXSFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.C11H16N2O3/c1-8(15)9-5-6-13-10(7-9)14-11(16)17-12(2,3)4;1-11(2,3)16-10(14)13-9-7-8(15-4)5-6-12-9/h5-7H,1-4H3,(H,13,14,16);5-7H,1-4H3,(H,12,13,14).
What are the key properties of tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate?
tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate has a molecular weight of 460.53 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate is sourced from PubChem (CID 158085434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).