tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate

C18H27NO4 — CID 166775930

IUPACtert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate
SMILESCOc1cc(C)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-12-7-9-14(16(11-12)22-6)15(20)10-8-13(2)19-17(21)23-18(3,4)5/h7,9,11,13H,8,10H2,1-6H3,(H,19,21)
InChIKeyPVPHLPZYUYLFMT-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.88
Rot. Bonds6

About tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate

tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate (PubChem CID 166775930) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate
PubChem CID166775930
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate
SMILESCOc1cc(C)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-12-7-9-14(16(11-12)22-6)15(20)10-8-13(2)19-17(21)23-18(3,4)5/h7,9,11,13H,8,10H2,1-6H3,(H,19,21)
InChIKeyPVPHLPZYUYLFMT-UHFFFAOYSA-N
XLogP3.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-amino-4-(2-methoxy-4-methylphenyl)-4-oxobutanoate
CID 83224632
1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one
CID 114209847
tert-butyl N-[(2R)-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentan-2-yl]carbamate
CID 100654268
tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate
CID 159715005
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
tert-butyl N-[2-[1-(2-methoxy-5-methylphenyl)ethylamino]propyl]carbamate
CID 103388164
tert-butyl N-[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091076
tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
CID 165099086
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
2-(3,5-dimethylphenyl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790381
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-4-methylphenyl)propyl]carbamate
CID 170832048
tert-butyl N-[3-[1-(2-methoxy-4-methylphenyl)ethylamino]propyl]carbamate
CID 103781132

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate (CID 166775930) is tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate is COc1cc(C)ccc1C(=O)CCC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate?
The InChIKey is PVPHLPZYUYLFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12-7-9-14(16(11-12)22-6)15(20)10-8-13(2)19-17(21)23-18(3,4)5/h7,9,11,13H,8,10H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate?
tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 166775930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).