tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate

C16H21NO2 — CID 126716853

IUPACtert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
SMILESCC#Cc1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO2/c1-5-6-13-7-9-14(10-8-13)11-12-17-15(18)19-16(2,3)4/h7-10H,11-12H2,1-4H3,(H,17,18)
InChIKeyMMNVFHUJSHHDOY-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate

tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate (PubChem CID 126716853) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
PubChem CID126716853
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nametert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
SMILESCC#Cc1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO2/c1-5-6-13-7-9-14(10-8-13)11-12-17-15(18)19-16(2,3)4/h7-10H,11-12H2,1-4H3,(H,17,18)
InChIKeyMMNVFHUJSHHDOY-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.13
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-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate
CID 72722591
tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
CID 161470300
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate (CID 126716853) is tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate is CC#Cc1ccc(CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate?
The InChIKey is MMNVFHUJSHHDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-6-13-7-9-14(10-8-13)11-12-17-15(18)19-16(2,3)4/h7-10H,11-12H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate?
tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate is sourced from PubChem (CID 126716853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).