benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate

C21H23NO4 — CID 59510772

IUPACbenzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate
SMILESCC(=O)C(C(C)=O)C(NC(=O)OCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H23NO4/c1-14-9-11-18(12-10-14)20(19(15(2)23)16(3)24)22-21(25)26-13-17-7-5-4-6-8-17/h4-12,19-20H,13H2,1-3H3,(H,22,25)
InChIKeyUMKMDCRWQWTODQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.76
Rot. Bonds7

About benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate

benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate (PubChem CID 59510772) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate
PubChem CID59510772
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namebenzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate
SMILESCC(=O)C(C(C)=O)C(NC(=O)OCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H23NO4/c1-14-9-11-18(12-10-14)20(19(15(2)23)16(3)24)22-21(25)26-13-17-7-5-4-6-8-17/h4-12,19-20H,13H2,1-3H3,(H,22,25)
InChIKeyUMKMDCRWQWTODQ-UHFFFAOYSA-N
XLogP3.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 90141045
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
(3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 7062378
benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate
CID 139117529
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
benzyl N-[(1S,2S)-2-amino-1,2-diphenylethyl]carbamate
CID 139989757
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
(2R,3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 15839659
(2S,3R)-2-amino-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 25136290

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate?
The IUPAC name of benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate (CID 59510772) is benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate is CC(=O)C(C(C)=O)C(NC(=O)OCc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate?
The InChIKey is UMKMDCRWQWTODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14-9-11-18(12-10-14)20(19(15(2)23)16(3)24)22-21(25)26-13-17-7-5-4-6-8-17/h4-12,19-20H,13H2,1-3H3,(H,22,25).
What are the key properties of benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate?
benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate has a molecular weight of 353.42 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate is sourced from PubChem (CID 59510772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).