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

C24H27F2NO4 — CID 18391159

IUPACtert-butyl N-[(1S)-1-[(4R)-4-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C1COC(=O)[C@@H]1Cc1ccc(F)cc1F
InChIInChI=1S/C24H27F2NO4/c1-24(2,3)31-23(29)27-21(11-15-7-5-4-6-8-15)19-14-30-22(28)18(19)12-16-9-10-17(25)13-20(16)26/h4-10,13,18-19,21H,11-12,14H2,1-3H3,(H,27,29)/t18-,19?,21+/m1/s1
InChIKeyRYIREJMLKHSMOK-DRPMKMPGSA-N
MW431.48 g/mol
LogP4.43
Rot. Bonds6

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

tert-butyl N-[(1S)-1-[(4R)-4-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate (PubChem CID 18391159) has the molecular formula C24H27F2NO4 and a molecular weight of 431.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(4R)-4-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(4R)-4-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate
PubChem CID18391159
Molecular FormulaC24H27F2NO4
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Nametert-butyl N-[(1S)-1-[(4R)-4-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C1COC(=O)[C@@H]1Cc1ccc(F)cc1F
InChIInChI=1S/C24H27F2NO4/c1-24(2,3)31-23(29)27-21(11-15-7-5-4-6-8-15)19-14-30-22(28)18(19)12-16-9-10-17(25)13-20(16)26/h4-10,13,18-19,21H,11-12,14H2,1-3H3,(H,27,29)/t18-,19?,21+/m1/s1
InChIKeyRYIREJMLKHSMOK-DRPMKMPGSA-N
XLogP4.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.43
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-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(4R)-4-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate (CID 18391159) is tert-butyl N-[(1S)-1-[(4R)-4-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(4R)-4-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(4R)-4-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C1COC(=O)[C@@H]1Cc1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[(1S)-1-[(4R)-4-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The InChIKey is RYIREJMLKHSMOK-DRPMKMPGSA-N. The full InChI is InChI=1S/C24H27F2NO4/c1-24(2,3)31-23(29)27-21(11-15-7-5-4-6-8-15)19-14-30-22(28)18(19)12-16-9-10-17(25)13-20(16)26/h4-10,13,18-19,21H,11-12,14H2,1-3H3,(H,27,29)/t18-,19?,21+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(4R)-4-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[(4R)-4-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate has a molecular weight of 431.48 g/mol, XLogP of 4.43, 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-[(2,4-difluorophenyl)methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 18391159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).