tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate

C23H27NO4 — CID 87661307

IUPACtert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)N(C(CC=O)c1ccccc1)C(CC=O)c1ccccc1
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(27)24(20(14-16-25)18-10-6-4-7-11-18)21(15-17-26)19-12-8-5-9-13-19/h4-13,16-17,20-21H,14-15H2,1-3H3
InChIKeyZOQXRMGAQVFVBR-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.88
Rot. Bonds8

About tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate

tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate (PubChem CID 87661307) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate
PubChem CID87661307
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Nametert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)N(C(CC=O)c1ccccc1)C(CC=O)c1ccccc1
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(27)24(20(14-16-25)18-10-6-4-7-11-18)21(15-17-26)19-12-8-5-9-13-19/h4-13,16-17,20-21H,14-15H2,1-3H3
InChIKeyZOQXRMGAQVFVBR-UHFFFAOYSA-N
XLogP4.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate
CID 101155768
tert-butyl N-[(E,1R)-1,4-diphenylpent-3-enyl]-N-methylcarbamate
CID 144980444
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
CID 67066123
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate
CID 177443507
tert-butyl N-[2-(3-oxopropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate
CID 86633796
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate
CID 101155770
tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate
CID 86633804

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate?
The IUPAC name of tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate (CID 87661307) is tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate.
What is the SMILES notation for tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate?
The canonical SMILES for tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate is CC(C)(C)OC(=O)N(C(CC=O)c1ccccc1)C(CC=O)c1ccccc1.
What is the InChIKey of tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate?
The InChIKey is ZOQXRMGAQVFVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2,3)28-22(27)24(20(14-16-25)18-10-6-4-7-11-18)21(15-17-26)19-12-8-5-9-13-19/h4-13,16-17,20-21H,14-15H2,1-3H3.
What are the key properties of tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate?
tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate has a molecular weight of 381.47 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate is sourced from PubChem (CID 87661307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).