tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate

C15H26N2O4 — CID 80703356

IUPACtert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)C1CC(=O)N(C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-9(2)12(14(20)21-15(3,4)5)16-13(19)10-7-11(18)17(6)8-10/h9-10,12H,7-8H2,1-6H3,(H,16,19)/t10?,12-/m0/s1
InChIKeyLRJLRASDAWIMQW-KFJBMODSSA-N
MW298.38 g/mol
LogP0.95
Rot. Bonds4

About tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate

tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate (PubChem CID 80703356) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate
PubChem CID80703356
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Nametert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)C1CC(=O)N(C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-9(2)12(14(20)21-15(3,4)5)16-13(19)10-7-11(18)17(6)8-10/h9-10,12H,7-8H2,1-6H3,(H,16,19)/t10?,12-/m0/s1
InChIKeyLRJLRASDAWIMQW-KFJBMODSSA-N
XLogP0.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate (CID 80703356) is tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate is CC(C)[C@H](NC(=O)C1CC(=O)N(C)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate?
The InChIKey is LRJLRASDAWIMQW-KFJBMODSSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-9(2)12(14(20)21-15(3,4)5)16-13(19)10-7-11(18)17(6)8-10/h9-10,12H,7-8H2,1-6H3,(H,16,19)/t10?,12-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate?
tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate has a molecular weight of 298.38 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate is sourced from PubChem (CID 80703356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).