tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate

C16H23NO3 — CID 84730313

IUPACtert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate
SMILESCc1cccc(CC(C)(C=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO3/c1-12-7-6-8-13(9-12)10-16(5,11-18)17-14(19)20-15(2,3)4/h6-9,11H,10H2,1-5H3,(H,17,19)
InChIKeySKTYBUHDPPUQDI-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate

tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 84730313) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate
PubChem CID84730313
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate
SMILESCc1cccc(CC(C)(C=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO3/c1-12-7-6-8-13(9-12)10-16(5,11-18)17-14(19)20-15(2,3)4/h6-9,11H,10H2,1-5H3,(H,17,19)
InChIKeySKTYBUHDPPUQDI-UHFFFAOYSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-[1-(2-chlorophenyl)-2-methyl-3-oxopropan-2-yl]carbamate
CID 84731012
(2-methyl-1-oxo-3-phenylpropan-2-yl)carbamic acid
CID 87612069
tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate
CID 59029479
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
tert-butyl N-[(2S)-2-methyl-1-oxohexan-2-yl]carbamate
CID 122599124
N-[(2R)-2-methyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 54371011
diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 67189170
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid
CID 59211815
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
methyl 2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoate
CID 62388212
tert-butyl N-(2,4-dimethyl-1-oxopentan-2-yl)carbamate
CID 84726178

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate (CID 84730313) is tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate is Cc1cccc(CC(C)(C=O)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate?
The InChIKey is SKTYBUHDPPUQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-7-6-8-13(9-12)10-16(5,11-18)17-14(19)20-15(2,3)4/h6-9,11H,10H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 277.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 84730313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).