tert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate

C12H20N2O5 — CID 59215942

IUPACtert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate
SMILESCOCCN1C(=O)C[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H20N2O5/c1-12(2,3)19-11(17)13-8-7-9(15)14(10(8)16)5-6-18-4/h8H,5-7H2,1-4H3,(H,13,17)/t8-/m0/s1
InChIKeyDGJPZBKHOFUINF-QMMMGPOBSA-N
MW272.30 g/mol
LogP0.28
Rot. Bonds4

About tert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 59215942) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate
PubChem CID59215942
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Nametert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate
SMILESCOCCN1C(=O)C[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H20N2O5/c1-12(2,3)19-11(17)13-8-7-9(15)14(10(8)16)5-6-18-4/h8H,5-7H2,1-4H3,(H,13,17)/t8-/m0/s1
InChIKeyDGJPZBKHOFUINF-QMMMGPOBSA-N
XLogP0.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
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-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate (CID 59215942) is tert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate is COCCN1C(=O)C[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate?
The InChIKey is DGJPZBKHOFUINF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-12(2,3)19-11(17)13-8-7-9(15)14(10(8)16)5-6-18-4/h8H,5-7H2,1-4H3,(H,13,17)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 272.30 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59215942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).