tert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

C24H29NO4 — CID 10000778

IUPACtert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1C[C@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C24H29NO4/c1-24(2,3)29-23(27)25-20(15-18-12-8-5-9-13-18)21-16-19(22(26)28-21)14-17-10-6-4-7-11-17/h4-13,19-21H,14-16H2,1-3H3,(H,25,27)/t19-,20-,21-/m0/s1
InChIKeyAPKWYHZUGMVPDD-ACRUOGEOSA-N
MW395.50 g/mol
LogP4.30
Rot. Bonds6

About tert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (PubChem CID 10000778) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
PubChem CID10000778
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Nametert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1C[C@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C24H29NO4/c1-24(2,3)29-23(27)25-20(15-18-12-8-5-9-13-18)21-16-19(22(26)28-21)14-17-10-6-4-7-11-17/h4-13,19-21H,14-16H2,1-3H3,(H,25,27)/t19-,20-,21-/m0/s1
InChIKeyAPKWYHZUGMVPDD-ACRUOGEOSA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.30
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,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (CID 10000778) is tert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1C[C@H](Cc2ccccc2)C(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The InChIKey is APKWYHZUGMVPDD-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H29NO4/c1-24(2,3)29-23(27)25-20(15-18-12-8-5-9-13-18)21-16-19(22(26)28-21)14-17-10-6-4-7-11-17/h4-13,19-21H,14-16H2,1-3H3,(H,25,27)/t19-,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate has a molecular weight of 395.50 g/mol, XLogP of 4.30, 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-[(2S,4S)-4-benzyl-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 10000778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).