tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate

C13H24N2O3 — CID 131977524

IUPACtert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](C(NC)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24N2O3/c1-9-7-10(11(14-5)17-6)15(8-9)12(16)18-13(2,3)4/h10-11,14H,1,7-8H2,2-6H3/t10-,11?/m0/s1
InChIKeyDPUXCBIIQWSPQT-VUWPPUDQSA-N
MW256.35 g/mol
LogP1.74
Rot. Bonds3

About tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate

tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate (PubChem CID 131977524) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate
PubChem CID131977524
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](C(NC)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24N2O3/c1-9-7-10(11(14-5)17-6)15(8-9)12(16)18-13(2,3)4/h10-11,14H,1,7-8H2,2-6H3/t10-,11?/m0/s1
InChIKeyDPUXCBIIQWSPQT-VUWPPUDQSA-N
XLogP1.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate (CID 131977524) is tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate is C=C1C[C@@H](C(NC)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate?
The InChIKey is DPUXCBIIQWSPQT-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9-7-10(11(14-5)17-6)15(8-9)12(16)18-13(2,3)4/h10-11,14H,1,7-8H2,2-6H3/t10-,11?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[methoxy(methylamino)methyl]-4-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 131977524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).