tert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate

C14H18N2O3 — CID 23551935

IUPACtert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate
SMILESC#CCn1c(C)ccc(NC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C14H18N2O3/c1-6-9-16-10(2)7-8-11(12(16)17)15-13(18)19-14(3,4)5/h1,7-8H,9H2,2-5H3,(H,15,18)
InChIKeyHKIXBNKDSCDTML-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate

tert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate (PubChem CID 23551935) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate
PubChem CID23551935
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nametert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate
SMILESC#CCn1c(C)ccc(NC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C14H18N2O3/c1-6-9-16-10(2)7-8-11(12(16)17)15-13(18)19-14(3,4)5/h1,7-8H,9H2,2-5H3,(H,15,18)
InChIKeyHKIXBNKDSCDTML-UHFFFAOYSA-N
XLogP2.14
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate (CID 23551935) is tert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate is C#CCn1c(C)ccc(NC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate?
The InChIKey is HKIXBNKDSCDTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-6-9-16-10(2)7-8-11(12(16)17)15-13(18)19-14(3,4)5/h1,7-8H,9H2,2-5H3,(H,15,18).
What are the key properties of tert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate?
tert-butyl N-(6-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate has a molecular weight of 262.31 g/mol, XLogP of 2.14, 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-methyl-2-oxo-1-prop-2-ynyl-3-pyridinyl)carbamate is sourced from PubChem (CID 23551935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).