2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol

C13H28N2O — CID 168821030

IUPAC2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol
SMILESCN(CCO)[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(6)7-8-16/h11,16H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyUPBVNJLZPYWVQQ-NSHDSACASA-N
MW228.38 g/mol
LogP1.56
Rot. Bonds3

About 2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol

2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol (PubChem CID 168821030) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol
PubChem CID168821030
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol
SMILESCN(CCO)[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(6)7-8-16/h11,16H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyUPBVNJLZPYWVQQ-NSHDSACASA-N
XLogP1.56
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol?
The IUPAC name of 2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol (CID 168821030) is 2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol is CN(CCO)[C@@H]1CN(C(C)(C)C)C(C)(C)C1.
What is the InChIKey of 2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol?
The InChIKey is UPBVNJLZPYWVQQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H28N2O/c1-12(2,3)15-10-11(9-13(15,4)5)14(6)7-8-16/h11,16H,7-10H2,1-6H3/t11-/m0/s1.
What are the key properties of 2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol?
2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol has a molecular weight of 228.38 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-tert-butyl-5,5-dimethylpyrrolidin-3-yl]-methylamino]ethanol is sourced from PubChem (CID 168821030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).