tert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate

C17H22N2O5 — CID 11530089

IUPACtert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@H]2CCOC2=O)cc1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)18-10-11-4-6-12(7-5-11)14(20)19-13-8-9-23-15(13)21/h4-7,13H,8-10H2,1-3H3,(H,18,22)(H,19,20)/t13-/m0/s1
InChIKeyWIRZPGOUKBHUHF-ZDUSSCGKSA-N
MW334.37 g/mol
LogP1.76
Rot. Bonds4

About tert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 11530089) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate
PubChem CID11530089
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nametert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@H]2CCOC2=O)cc1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)18-10-11-4-6-12(7-5-11)14(20)19-13-8-9-23-15(13)21/h4-7,13H,8-10H2,1-3H3,(H,18,22)(H,19,20)/t13-/m0/s1
InChIKeyWIRZPGOUKBHUHF-ZDUSSCGKSA-N
XLogP1.76
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate (CID 11530089) is tert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@H]2CCOC2=O)cc1.
What is the InChIKey of tert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is WIRZPGOUKBHUHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)18-10-11-4-6-12(7-5-11)14(20)19-13-8-9-23-15(13)21/h4-7,13H,8-10H2,1-3H3,(H,18,22)(H,19,20)/t13-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 334.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(3S)-2-oxooxolan-3-yl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 11530089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).