tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate

C14H16ClNO2 — CID 166458612

IUPACtert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
SMILESC#Cc1ccc(CNC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H16ClNO2/c1-5-10-6-7-11(12(15)8-10)9-16-13(17)18-14(2,3)4/h1,6-8H,9H2,2-4H3,(H,16,17)
InChIKeyUSLGAJLLABRCNG-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate

tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate (PubChem CID 166458612) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
PubChem CID166458612
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Nametert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
SMILESC#Cc1ccc(CNC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H16ClNO2/c1-5-10-6-7-11(12(15)8-10)9-16-13(17)18-14(2,3)4/h1,6-8H,9H2,2-4H3,(H,16,17)
InChIKeyUSLGAJLLABRCNG-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.35
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-[(4-ethynyl-2-methylphenyl)methyl]carbamate
CID 166459968
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate
CID 166458758
tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate
CID 166459712
tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 159792290
tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 88874328
tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate
CID 107247229
(2S,4R)-2-tert-butyl-2-[(2-chloro-4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 176886147
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane
CID 170578256
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate (CID 166458612) is tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate is C#Cc1ccc(CNC(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate?
The InChIKey is USLGAJLLABRCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-5-10-6-7-11(12(15)8-10)9-16-13(17)18-14(2,3)4/h1,6-8H,9H2,2-4H3,(H,16,17).
What are the key properties of tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate?
tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate has a molecular weight of 265.74 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate is sourced from PubChem (CID 166458612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).