tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate

C26H31NO4 — CID 57311996

IUPACtert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1C[C@@H](CC=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C26H31NO4/c1-26(2,3)31-25(29)27-22(17-20-13-8-5-9-14-20)23-18-21(24(28)30-23)16-10-15-19-11-6-4-7-12-19/h4-15,21-23H,16-18H2,1-3H3,(H,27,29)/t21-,22+,23+/m1/s1
InChIKeyHLDBRTADYZIVJE-VJBWXMMDSA-N
MW421.54 g/mol
LogP5.16
Rot. Bonds7

About tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate (PubChem CID 57311996) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate
PubChem CID57311996
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Nametert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1C[C@@H](CC=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C26H31NO4/c1-26(2,3)31-25(29)27-22(17-20-13-8-5-9-14-20)23-18-21(24(28)30-23)16-10-15-19-11-6-4-7-12-19/h4-15,21-23H,16-18H2,1-3H3,(H,27,29)/t21-,22+,23+/m1/s1
InChIKeyHLDBRTADYZIVJE-VJBWXMMDSA-N
XLogP5.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate (CID 57311996) is tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1C[C@@H](CC=Cc2ccccc2)C(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate?
The InChIKey is HLDBRTADYZIVJE-VJBWXMMDSA-N. The full InChI is InChI=1S/C26H31NO4/c1-26(2,3)31-25(29)27-22(17-20-13-8-5-9-14-20)23-18-21(24(28)30-23)16-10-15-19-11-6-4-7-12-19/h4-15,21-23H,16-18H2,1-3H3,(H,27,29)/t21-,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 57311996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).