tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

C24H29NO4 — CID 11133027

IUPACtert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)[C@@H]1CCC(=O)O1
InChIInChI=1S/C24H29NO4/c1-24(2,3)29-23(27)25(17-19-12-8-5-9-13-19)20(21-14-15-22(26)28-21)16-18-10-6-4-7-11-18/h4-13,20-21H,14-17H2,1-3H3/t20-,21-/m0/s1
InChIKeyHVCNSBFHCLRTLE-SFTDATJTSA-N
MW395.50 g/mol
LogP4.74
Rot. Bonds6

About tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (PubChem CID 11133027) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
PubChem CID11133027
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Nametert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)[C@@H]1CCC(=O)O1
InChIInChI=1S/C24H29NO4/c1-24(2,3)29-23(27)25(17-19-12-8-5-9-13-19)20(21-14-15-22(26)28-21)16-18-10-6-4-7-11-18/h4-13,20-21H,14-17H2,1-3H3/t20-,21-/m0/s1
InChIKeyHVCNSBFHCLRTLE-SFTDATJTSA-N
XLogP4.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (1R)-1-[(2R)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9819835
benzyl (1S)-1-[(2S)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10043529
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153
[(4R,5S)-3-butyl-2-oxo-4-(3-phenylpropyl)-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413306
ethyl 3-[(2R,5S)-9-benzyl-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate
CID 60160418
(4S)-4-phenyl-3-[(3R)-3-phenylbutanoyl]-1,3-oxazolidin-2-one
CID 10267335
5-[[Benzyl(ethyl)amino]methyl]-3,3-diphenyl-tetrahydrofuran-2-one
CID 488954
(2S,5S)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 92320369
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
CID 10448866

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (CID 11133027) is tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)[C@@H]1CCC(=O)O1.
What is the InChIKey of tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The InChIKey is HVCNSBFHCLRTLE-SFTDATJTSA-N. The full InChI is InChI=1S/C24H29NO4/c1-24(2,3)29-23(27)25(17-19-12-8-5-9-13-19)20(21-14-15-22(26)28-21)16-18-10-6-4-7-11-18/h4-13,20-21H,14-17H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate has a molecular weight of 395.50 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 11133027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).