tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate

C16H23NO3 — CID 84730312

IUPACtert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate
SMILESCc1ccccc1CCC(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-12-7-5-6-8-13(12)9-10-14(11-18)17-15(19)20-16(2,3)4/h5-8,11,14H,9-10H2,1-4H3,(H,17,19)
InChIKeySJLYICMFFULNBA-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate

tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate (PubChem CID 84730312) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate
PubChem CID84730312
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate
SMILESCc1ccccc1CCC(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-12-7-5-6-8-13(12)9-10-14(11-18)17-15(19)20-16(2,3)4/h5-8,11,14H,9-10H2,1-4H3,(H,17,19)
InChIKeySJLYICMFFULNBA-UHFFFAOYSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730386
tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate
CID 84731009
tert-butyl N-[4-(3-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730384
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
tert-butyl N-[1-(2-methoxyphenyl)-3-oxopropan-2-yl]carbamate
CID 84730394
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]carbamate
CID 123979140
tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate
CID 165466152
tert-butyl N-[(2S,3S)-3-methyl-1-[(2-methylphenyl)methylamino]pentan-2-yl]carbamate
CID 142664864
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
CID 91291621
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 54313054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate (CID 84730312) is tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate is Cc1ccccc1CCC(C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate?
The InChIKey is SJLYICMFFULNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-7-5-6-8-13(12)9-10-14(11-18)17-15(19)20-16(2,3)4/h5-8,11,14H,9-10H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate has a molecular weight of 277.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-methylphenyl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 84730312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).