tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate

C13H22N2O4 — CID 59151515

IUPACtert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-11(17)7-6-10(16)15-8-4-5-9(15)12(14)18/h9H,4-8H2,1-3H3,(H2,14,18)/t9-/m0/s1
InChIKeyRMSUTTAQHVBLDC-VIFPVBQESA-N
MW270.33 g/mol
LogP0.58
Rot. Bonds4

About tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate

tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 59151515) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate
PubChem CID59151515
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nametert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-11(17)7-6-10(16)15-8-4-5-9(15)12(14)18/h9H,4-8H2,1-3H3,(H2,14,18)/t9-/m0/s1
InChIKeyRMSUTTAQHVBLDC-VIFPVBQESA-N
XLogP0.58
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate (CID 59151515) is tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate?
The InChIKey is RMSUTTAQHVBLDC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,3)19-11(17)7-6-10(16)15-8-4-5-9(15)12(14)18/h9H,4-8H2,1-3H3,(H2,14,18)/t9-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate?
tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 270.33 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 59151515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).