6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol

C13H27NO — CID 97091404

IUPAC6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol
SMILESC[C@@H]1CN(CCCCCCO)C(C)(C)C1
InChIInChI=1S/C13H27NO/c1-12-10-13(2,3)14(11-12)8-6-4-5-7-9-15/h12,15H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyXHOHTEPLGIZVNY-LBPRGKRZSA-N
MW213.36 g/mol
LogP2.66
Rot. Bonds6

About 6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol

6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol (PubChem CID 97091404) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol.

Molecular Properties

Compound Name6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol
PubChem CID97091404
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol
SMILESC[C@@H]1CN(CCCCCCO)C(C)(C)C1
InChIInChI=1S/C13H27NO/c1-12-10-13(2,3)14(11-12)8-6-4-5-7-9-15/h12,15H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyXHOHTEPLGIZVNY-LBPRGKRZSA-N
XLogP2.66
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,4-trimethylpyrrolidin-1-yl)propanenitrile
CID 130658926
2,2,4-trimethyl-1-[2-(oxiran-2-yl)ethyl]pyrrolidine
CID 130892841
4-(3-methylazetidin-1-yl)butan-1-ol
CID 106844124
2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol
CID 130909021
5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid
CID 117018394
5-(3,4-dimethylpiperazin-1-yl)pentan-1-ol
CID 63633957
4-(2,3,5-trimethylpiperidin-1-yl)butan-1-ol
CID 114594600
5-(3,3-dimethylazetidin-1-yl)pentan-1-ol
CID 107319640
1-[3-(dimethylamino)propyl]-5,5-dimethylpyrrolidin-3-ol
CID 117017918
2,2,5-trimethyl-1-pentylpiperazine
CID 64845904
5-(3,4-dimethylpiperidin-1-yl)pentan-1-ol
CID 115873446
1-(6-hydroxyhexyl)azetidin-3-ol
CID 107706453

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol?
The IUPAC name of 6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol (CID 97091404) is 6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol.
What is the SMILES notation for 6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol?
The canonical SMILES for 6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol is C[C@@H]1CN(CCCCCCO)C(C)(C)C1.
What is the InChIKey of 6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol?
The InChIKey is XHOHTEPLGIZVNY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H27NO/c1-12-10-13(2,3)14(11-12)8-6-4-5-7-9-15/h12,15H,4-11H2,1-3H3/t12-/m0/s1.
What are the key properties of 6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol?
6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol has a molecular weight of 213.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol is sourced from PubChem (CID 97091404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).