methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate

C13H15NO2 — CID 87085144

IUPACmethyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate
SMILESC#Cc1ccc(CC(C)NC(=O)OC)cc1
InChIInChI=1S/C13H15NO2/c1-4-11-5-7-12(8-6-11)9-10(2)14-13(15)16-3/h1,5-8,10H,9H2,2-3H3,(H,14,15)
InChIKeyKHOKDEHQZVNCJF-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.95
Rot. Bonds3

About methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate

methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate (PubChem CID 87085144) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate
PubChem CID87085144
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate
SMILESC#Cc1ccc(CC(C)NC(=O)OC)cc1
InChIInChI=1S/C13H15NO2/c1-4-11-5-7-12(8-6-11)9-10(2)14-13(15)16-3/h1,5-8,10H,9H2,2-3H3,(H,14,15)
InChIKeyKHOKDEHQZVNCJF-UHFFFAOYSA-N
XLogP1.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.95
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

methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate
CID 66634887
methyl N-[1-[4-(2-chloropyrimidin-5-yl)phenyl]propan-2-yl]carbamate
CID 88867278
methyl N-[1-[1-(4-fluorophenyl)propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 47077305
propan-2-yl N-[1-(4-aminophenyl)propan-2-yl]carbamate
CID 20667102
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate
CID 20674580
tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate
CID 20674576
4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 101217626
N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 123967910
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
methyl N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamate
CID 115641171

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate?
The IUPAC name of methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate (CID 87085144) is methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate is C#Cc1ccc(CC(C)NC(=O)OC)cc1.
What is the InChIKey of methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate?
The InChIKey is KHOKDEHQZVNCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-11-5-7-12(8-6-11)9-10(2)14-13(15)16-3/h1,5-8,10H,9H2,2-3H3,(H,14,15).
What are the key properties of methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate?
methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate has a molecular weight of 217.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(4-ethynylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 87085144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).