tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate

C12H21N3O4 — CID 59215983

IUPACtert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate
SMILESCN(C)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H21N3O4/c1-12(2,3)19-10(17)13-8-6-7-15(9(8)16)11(18)14(4)5/h8H,6-7H2,1-5H3,(H,13,17)/t8-/m0/s1
InChIKeyHEXONPLGKAGDAV-QMMMGPOBSA-N
MW271.32 g/mol
LogP0.79
Rot. Bonds1

About tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 59215983) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate
PubChem CID59215983
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Nametert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate
SMILESCN(C)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H21N3O4/c1-12(2,3)19-10(17)13-8-6-7-15(9(8)16)11(18)14(4)5/h8H,6-7H2,1-5H3,(H,13,17)/t8-/m0/s1
InChIKeyHEXONPLGKAGDAV-QMMMGPOBSA-N
XLogP0.79
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate (CID 59215983) is tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate is CN(C)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is HEXONPLGKAGDAV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-12(2,3)19-10(17)13-8-6-7-15(9(8)16)11(18)14(4)5/h8H,6-7H2,1-5H3,(H,13,17)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 271.32 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59215983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).