tert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate

C24H28FNO4 — CID 67591538

IUPACtert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C1COC(=O)[C@@H]1Cc1ccccc1F
InChIInChI=1S/C24H28FNO4/c1-24(2,3)30-23(28)26-21(13-16-9-5-4-6-10-16)19-15-29-22(27)18(19)14-17-11-7-8-12-20(17)25/h4-12,18-19,21H,13-15H2,1-3H3,(H,26,28)/t18-,19?,21+/m1/s1
InChIKeyXNVKYYHOFUBPGK-DRPMKMPGSA-N
MW413.49 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate (PubChem CID 67591538) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate
PubChem CID67591538
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Nametert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C1COC(=O)[C@@H]1Cc1ccccc1F
InChIInChI=1S/C24H28FNO4/c1-24(2,3)30-23(28)26-21(13-16-9-5-4-6-10-16)19-15-29-22(27)18(19)14-17-11-7-8-12-20(17)25/h4-12,18-19,21H,13-15H2,1-3H3,(H,26,28)/t18-,19?,21+/m1/s1
InChIKeyXNVKYYHOFUBPGK-DRPMKMPGSA-N
XLogP4.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.29
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-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate (CID 67591538) is tert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C1COC(=O)[C@@H]1Cc1ccccc1F.
What is the InChIKey of tert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The InChIKey is XNVKYYHOFUBPGK-DRPMKMPGSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-24(2,3)30-23(28)26-21(13-16-9-5-4-6-10-16)19-15-29-22(27)18(19)14-17-11-7-8-12-20(17)25/h4-12,18-19,21H,13-15H2,1-3H3,(H,26,28)/t18-,19?,21+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate has a molecular weight of 413.49 g/mol, XLogP of 4.29, 6 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-[(4R)-4-[(2-fluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 67591538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).