tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate

C15H19NO2 — CID 166459968

IUPACtert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
SMILESC#Cc1ccc(CNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C15H19NO2/c1-6-12-7-8-13(11(2)9-12)10-16-14(17)18-15(3,4)5/h1,7-9H,10H2,2-5H3,(H,16,17)
InChIKeyXQXZGZIVXUSWKD-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate

tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate (PubChem CID 166459968) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
PubChem CID166459968
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nametert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
SMILESC#Cc1ccc(CNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C15H19NO2/c1-6-12-7-8-13(11(2)9-12)10-16-14(17)18-15(3,4)5/h1,7-9H,10H2,2-5H3,(H,16,17)
InChIKeyXQXZGZIVXUSWKD-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
CID 166458612
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate
CID 166458758
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl 4-ethynyl-2-methylbenzoate
CID 86730029
tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 88874328
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
tert-butyl N-[[2-hydroxy-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate
CID 166459565
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161121256
tert-butyl N-[(4-methyl-6-oxo-1H-pyridin-3-yl)methyl]carbamate
CID 102545706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate (CID 166459968) is tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate is C#Cc1ccc(CNC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate?
The InChIKey is XQXZGZIVXUSWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-6-12-7-8-13(11(2)9-12)10-16-14(17)18-15(3,4)5/h1,7-9H,10H2,2-5H3,(H,16,17).
What are the key properties of tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate?
tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate has a molecular weight of 245.32 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate is sourced from PubChem (CID 166459968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).