1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate

C12H12N2O5 — CID 118915486

IUPAC1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate
SMILESO=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O5/c15-11-8(4-13-11)14-12(16)17-5-7-1-2-9-10(3-7)19-6-18-9/h1-3,8H,4-6H2,(H,13,15)(H,14,16)/t8-/m0/s1
InChIKeyTYOFOQJAMLEYKO-QMMMGPOBSA-N
MW264.24 g/mol
LogP0.14
Rot. Bonds3

About 1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate

1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate (PubChem CID 118915486) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate
PubChem CID118915486
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate
SMILESO=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O5/c15-11-8(4-13-11)14-12(16)17-5-7-1-2-9-10(3-7)19-6-18-9/h1-3,8H,4-6H2,(H,13,15)(H,14,16)/t8-/m0/s1
InChIKeyTYOFOQJAMLEYKO-QMMMGPOBSA-N
XLogP0.14
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate (CID 118915486) is 1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate is O=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate?
The InChIKey is TYOFOQJAMLEYKO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12N2O5/c15-11-8(4-13-11)14-12(16)17-5-7-1-2-9-10(3-7)19-6-18-9/h1-3,8H,4-6H2,(H,13,15)(H,14,16)/t8-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate?
1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate has a molecular weight of 264.24 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl N-[(3S)-2-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 118915486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).