Tert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate

C13H19N3O5 — CID 137487574

IUPACtert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate
SMILESCNC(=O)[C@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O5/c1-13(2,3)21-12(20)15-7-8(11(19)14-4)16-9(17)5-6-10(16)18/h5-6,8H,7H2,1-4H3,(H,14,19)(H,15,20)/t8-/m0/s1
InChIKeyHKYGBECYAUMFHO-QMMMGPOBSA-N
MW297.31 g/mol
LogP-0.45
Rot. Bonds4

About Tert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate

Tert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate (PubChem CID 137487574) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate
PubChem CID137487574
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nametert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate
SMILESCNC(=O)[C@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O5/c1-13(2,3)21-12(20)15-7-8(11(19)14-4)16-9(17)5-6-10(16)18/h5-6,8H,7H2,1-4H3,(H,14,19)(H,15,20)/t8-/m0/s1
InChIKeyHKYGBECYAUMFHO-QMMMGPOBSA-N
XLogP-0.45
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate?
The IUPAC name of Tert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate (CID 137487574) is tert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate.
What is the SMILES notation for Tert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate?
The canonical SMILES for Tert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate is CNC(=O)[C@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O.
What is the InChIKey of Tert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate?
The InChIKey is HKYGBECYAUMFHO-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-13(2,3)21-12(20)15-7-8(11(19)14-4)16-9(17)5-6-10(16)18/h5-6,8H,7H2,1-4H3,(H,14,19)(H,15,20)/t8-/m0/s1.
What are the key properties of Tert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate?
Tert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate has a molecular weight of 297.31 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)-3-oxopropyl]carbamate is sourced from PubChem (CID 137487574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).