tert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate

C17H23NO4 — CID 46913251

IUPACtert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate
SMILESCC(=O)C(C(C)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-11(19)14(12(2)20)15(13-9-7-6-8-10-13)18-16(21)22-17(3,4)5/h6-10,14-15H,1-5H3,(H,18,21)/t15-/m0/s1
InChIKeyXRRLQFDMEGDKOU-HNNXBMFYSA-N
MW305.37 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate

tert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate (PubChem CID 46913251) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate
PubChem CID46913251
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate
SMILESCC(=O)C(C(C)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-11(19)14(12(2)20)15(13-9-7-6-8-10-13)18-16(21)22-17(3,4)5/h6-10,14-15H,1-5H3,(H,18,21)/t15-/m0/s1
InChIKeyXRRLQFDMEGDKOU-HNNXBMFYSA-N
XLogP3.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.05
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

tert-butyl N-[(S)-[(cyanomethyl)carbamoyl](phenyl)methyl]carbamate
CID 11659287
tert-butyl N-[(1S)-1-[(2-oxopropyl)carbamoyl]-2-phenylethyl]carbamate
CID 11551502
[(S)-1-((R)-1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 1-tert-butyl-2,2-dimethyl-propyl ester
CID 44375926
(S)-tert-butyl 2-oxo-1-phenylethylcarbamate
CID 11436272
tert-butyl (1S)-1-benzyl-2-oxobut-3-enylcarbamate
CID 15296047
(1-Hydroxycarbamoylmethyl-2-phenylethyl)carbamic acid tert-butyl ester
CID 16099893
tert-butyl N-[(1S)-2-phenyl-1-(prop-2-en-1-ylcarbamoyl)ethyl]carbamate
CID 14308232
ethyl N-[(3-chlorophenyl)(2-oxocycloheptyl)methyl]carbamate
CID 3696564
Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
[(S)-1-((R)-1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 10453897
[1-(1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 2,2-dimethyl-butyl ester
CID 11188458
Boc-Phe-Leu-Cha-butanoyl
CID 15615049

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate (CID 46913251) is tert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate is CC(=O)C(C(C)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate?
The InChIKey is XRRLQFDMEGDKOU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11(19)14(12(2)20)15(13-9-7-6-8-10-13)18-16(21)22-17(3,4)5/h6-10,14-15H,1-5H3,(H,18,21)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate?
tert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate has a molecular weight of 305.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate is sourced from PubChem (CID 46913251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).