tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate

C13H16N2O2 — CID 174419990

IUPACtert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate
SMILESCC#Cc1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C13H16N2O2/c1-5-6-10-7-8-11(14-9-10)15-12(16)17-13(2,3)4/h7-9H,1-4H3,(H,14,15,16)
InChIKeyGJVUQMZCFKQYNU-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.80
Rot. Bonds1

About tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate

tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate (PubChem CID 174419990) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate
PubChem CID174419990
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nametert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate
SMILESCC#Cc1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C13H16N2O2/c1-5-6-10-7-8-11(14-9-10)15-12(16)17-13(2,3)4/h7-9H,1-4H3,(H,14,15,16)
InChIKeyGJVUQMZCFKQYNU-UHFFFAOYSA-N
XLogP2.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylazanium
CID 42553117
tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate
CID 178071288
tert-butyl N-(5-propan-2-yloxy-2-pyridinyl)carbamate
CID 70798094
tert-butyl N-[5-(2-aminoethyl)-2-pyridinyl]carbamate
CID 58882151
tert-butyl N-(5-cyclopropyl-2-pyridinyl)carbamate;formic acid
CID 145262519
tert-butyl N-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-pyridinyl]carbamate
CID 107243135
tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate
CID 113037201
tert-butyl N-(5-morpholin-3-yl-2-pyridinyl)carbamate
CID 130003117
tert-butyl N-[5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-pyridinyl]carbamate
CID 103823852
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[6-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]pent-4-ynoate
CID 91571702

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate (CID 174419990) is tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate is CC#Cc1ccc(NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate?
The InChIKey is GJVUQMZCFKQYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-5-6-10-7-8-11(14-9-10)15-12(16)17-13(2,3)4/h7-9H,1-4H3,(H,14,15,16).
What are the key properties of tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate?
tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate has a molecular weight of 232.28 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate is sourced from PubChem (CID 174419990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).