(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol

C13H19NO — CID 118651472

IUPAC(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol
SMILESC[C@@H]1[C@@H](O)CN(Cc2ccccc2)[C@H]1C
InChIInChI=1S/C13H19NO/c1-10-11(2)14(9-13(10)15)8-12-6-4-3-5-7-12/h3-7,10-11,13,15H,8-9H2,1-2H3/t10-,11-,13-/m0/s1
InChIKeyYTNXUJAVIAWISK-GVXVVHGQSA-N
MW205.30 g/mol
LogP1.89
Rot. Bonds2

About (3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol

(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol (PubChem CID 118651472) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol
PubChem CID118651472
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol
SMILESC[C@@H]1[C@@H](O)CN(Cc2ccccc2)[C@H]1C
InChIInChI=1S/C13H19NO/c1-10-11(2)14(9-13(10)15)8-12-6-4-3-5-7-12/h3-7,10-11,13,15H,8-9H2,1-2H3/t10-,11-,13-/m0/s1
InChIKeyYTNXUJAVIAWISK-GVXVVHGQSA-N
XLogP1.89
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
(3S,6S)-1-benzyl-6-methyl-3,6-dihydro-2H-pyridin-3-ol
CID 11469758
(2R,3S,4S,5S)-1-benzyl-2,4,5-trimethylpiperidin-3-amine
CID 124709573
2-benzyl-7-methyl-2-azabicyclo[2.2.1]heptan-6-ol
CID 58099616
(4S,5R,6S)-1-benzyl-4,5,6-trimethylpiperidin-3-one
CID 99723982
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
(2R,3R)-4-benzyl-2,6-dimethoxy-3-methylmorpholine
CID 21077382
2-[(3R,4R,5S)-1-benzyl-5-methyl-4-(methylamino)pyrrolidin-3-yl]ethanol
CID 100988546
N-(1-benzyl-4-chloro-2-methylpyrrolidin-3-yl)acetamide
CID 70382898
(2R,3S)-1-benzyl-2-methyl-3-(phenylmethoxymethyl)azetidine
CID 139578462
(2S,3S,4S)-1-benzyl-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 11658718

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol?
The IUPAC name of (3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol (CID 118651472) is (3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol?
The canonical SMILES for (3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol is C[C@@H]1[C@@H](O)CN(Cc2ccccc2)[C@H]1C.
What is the InChIKey of (3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol?
The InChIKey is YTNXUJAVIAWISK-GVXVVHGQSA-N. The full InChI is InChI=1S/C13H19NO/c1-10-11(2)14(9-13(10)15)8-12-6-4-3-5-7-12/h3-7,10-11,13,15H,8-9H2,1-2H3/t10-,11-,13-/m0/s1.
What are the key properties of (3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol?
(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol has a molecular weight of 205.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol is sourced from PubChem (CID 118651472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).