tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

C23H35NO4 — CID 70138719

IUPACtert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)CCC1CC(C(CNC(=O)OC(C)(C)C)c2ccccc2)OC1=O
InChIInChI=1S/C23H35NO4/c1-22(2,3)13-12-17-14-19(27-20(17)25)18(16-10-8-7-9-11-16)15-24-21(26)28-23(4,5)6/h7-11,17-19H,12-15H2,1-6H3,(H,24,26)
InChIKeyGPDZWVXCWRLEFX-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.05
Rot. Bonds6

About tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (PubChem CID 70138719) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
PubChem CID70138719
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Nametert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)CCC1CC(C(CNC(=O)OC(C)(C)C)c2ccccc2)OC1=O
InChIInChI=1S/C23H35NO4/c1-22(2,3)13-12-17-14-19(27-20(17)25)18(16-10-8-7-9-11-16)15-24-21(26)28-23(4,5)6/h7-11,17-19H,12-15H2,1-6H3,(H,24,26)
InChIKeyGPDZWVXCWRLEFX-UHFFFAOYSA-N
XLogP5.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate
CID 90787456
tert-butyl N-[(2R)-2-phenyl-2-pyridazin-4-ylethyl]carbamate
CID 129409429
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
tert-butyl N-[(2S,4R)-4-hydroxy-2-phenylpentyl]carbamate
CID 97086612
tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate
CID 95145487
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
tert-butyl N-[2-(2-phenylpropylamino)cyclopropyl]carbamate
CID 107238153
tert-butyl N-[(1S)-1-[(2R,4R)-5-oxo-4-[[4-(2-phenyl-1,3-dioxolan-2-yl)phenyl]methyl]oxolan-2-yl]-2-phenylethyl]carbamate
CID 11455549
tert-butyl N-[(1S)-1-[(2S)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate
CID 86598802
tert-butyl N-[(1S)-1-[(2R)-5-oxo-4-[(4-pyridin-2-ylphenyl)methyl]oxolan-2-yl]-2-phenylethyl]carbamate
CID 86599576
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (CID 70138719) is tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is CC(C)(C)CCC1CC(C(CNC(=O)OC(C)(C)C)c2ccccc2)OC1=O.
What is the InChIKey of tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The InChIKey is GPDZWVXCWRLEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4/c1-22(2,3)13-12-17-14-19(27-20(17)25)18(16-10-8-7-9-11-16)15-24-21(26)28-23(4,5)6/h7-11,17-19H,12-15H2,1-6H3,(H,24,26).
What are the key properties of tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate has a molecular weight of 389.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 70138719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).