(3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine

C13H28N2O — CID 168820566

IUPAC(3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine
SMILESCOCCN[C@@H]1CN(C(C)(C)C)C(C)(C)C1
InChIInChI=1S/C13H28N2O/c1-12(2,3)15-10-11(9-13(15,4)5)14-7-8-16-6/h11,14H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyVOPVOFMTUDVZQE-NSHDSACASA-N
MW228.38 g/mol
LogP1.87
Rot. Bonds4

About (3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine

(3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine (PubChem CID 168820566) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is (3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine
PubChem CID168820566
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name(3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine
SMILESCOCCN[C@@H]1CN(C(C)(C)C)C(C)(C)C1
InChIInChI=1S/C13H28N2O/c1-12(2,3)15-10-11(9-13(15,4)5)14-7-8-16-6/h11,14H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyVOPVOFMTUDVZQE-NSHDSACASA-N
XLogP1.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine (CID 168820566) is (3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine is COCCN[C@@H]1CN(C(C)(C)C)C(C)(C)C1.
What is the InChIKey of (3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine?
The InChIKey is VOPVOFMTUDVZQE-NSHDSACASA-N. The full InChI is InChI=1S/C13H28N2O/c1-12(2,3)15-10-11(9-13(15,4)5)14-7-8-16-6/h11,14H,7-10H2,1-6H3/t11-/m0/s1.
What are the key properties of (3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine?
(3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine has a molecular weight of 228.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-N-(2-methoxyethyl)-5,5-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 168820566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).