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

C16H23NO4 — CID 73030796

IUPACtert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CC(CC=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-13(9-10-18)11-12-5-7-14(20-4)8-6-12/h5-8,10,13H,9,11H2,1-4H3,(H,17,19)
InChIKeyVFSNUHRYVMWDSJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.72
Rot. Bonds6

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

tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 73030796) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
PubChem CID73030796
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CC(CC=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-13(9-10-18)11-12-5-7-14(20-4)8-6-12/h5-8,10,13H,9,11H2,1-4H3,(H,17,19)
InChIKeyVFSNUHRYVMWDSJ-UHFFFAOYSA-N
XLogP2.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl N-[6-(4-methoxyphenyl)-4-oxo-1-phenylhexan-2-yl]carbamate
CID 175048380
methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 14110855
[3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate
CID 143825680
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
tert-butyl N-[1-(4-methoxyphenyl)-3-oxopent-4-yn-2-yl]carbamate
CID 145193446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate (CID 73030796) is tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate is COc1ccc(CC(CC=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate?
The InChIKey is VFSNUHRYVMWDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-13(9-10-18)11-12-5-7-14(20-4)8-6-12/h5-8,10,13H,9,11H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 293.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 73030796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).