benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate

C13H14N2O4 — CID 7021513

IUPACbenzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate
SMILESO=C1CC[C@H](NC(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C13H14N2O4/c16-11-7-6-10(12(17)15-11)14-13(18)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,18)(H,15,16,17)/t10-/m0/s1
InChIKeyJJFWWAGUYKLJRN-JTQLQIEISA-N
MW262.26 g/mol
LogP0.72
Rot. Bonds3

About benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate

benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate (PubChem CID 7021513) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate
PubChem CID7021513
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namebenzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate
SMILESO=C1CC[C@H](NC(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C13H14N2O4/c16-11-7-6-10(12(17)15-11)14-13(18)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,18)(H,15,16,17)/t10-/m0/s1
InChIKeyJJFWWAGUYKLJRN-JTQLQIEISA-N
XLogP0.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate (CID 7021513) is benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate is O=C1CC[C@H](NC(=O)OCc2ccccc2)C(=O)N1.
What is the InChIKey of benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate?
The InChIKey is JJFWWAGUYKLJRN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N2O4/c16-11-7-6-10(12(17)15-11)14-13(18)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,18)(H,15,16,17)/t10-/m0/s1.
What are the key properties of benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate?
benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate has a molecular weight of 262.26 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-2,6-dioxopiperidin-3-yl]carbamate is sourced from PubChem (CID 7021513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).