tert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate

C17H23NO4 — CID 22874335

IUPACtert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CCOC1=O
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(13-9-10-21-15(13)19)11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyQTFYGYCMQXPZNJ-KBPBESRZSA-N
MW305.37 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate (PubChem CID 22874335) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate
PubChem CID22874335
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CCOC1=O
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(13-9-10-21-15(13)19)11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyQTFYGYCMQXPZNJ-KBPBESRZSA-N
XLogP2.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.69
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-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate (CID 22874335) is tert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CCOC1=O.
What is the InChIKey of tert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The InChIKey is QTFYGYCMQXPZNJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-14(13-9-10-21-15(13)19)11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,20)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate has a molecular weight of 305.37 g/mol, XLogP of 2.69, 4 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-[(3S)-2-oxooxolan-3-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 22874335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).