benzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate

C13H15NO4 — CID 10106100

IUPACbenzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate
SMILESC[C@@H]1C(=O)OC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO4/c1-9-11(8-17-12(9)15)14-13(16)18-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,14,16)/t9-,11+/m0/s1
InChIKeyNESTVCOYRAOPQU-GXSJLCMTSA-N
MW249.27 g/mol
LogP1.47
Rot. Bonds3

About benzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate

benzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate (PubChem CID 10106100) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is benzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate
PubChem CID10106100
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namebenzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate
SMILESC[C@@H]1C(=O)OC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO4/c1-9-11(8-17-12(9)15)14-13(16)18-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,14,16)/t9-,11+/m0/s1
InChIKeyNESTVCOYRAOPQU-GXSJLCMTSA-N
XLogP1.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate (CID 10106100) is benzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate is C[C@@H]1C(=O)OC[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate?
The InChIKey is NESTVCOYRAOPQU-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9-11(8-17-12(9)15)14-13(16)18-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,14,16)/t9-,11+/m0/s1.
What are the key properties of benzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate?
benzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate has a molecular weight of 249.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]carbamate is sourced from PubChem (CID 10106100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).