(3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol

C16H25NO — CID 101210615

IUPAC(3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@@]1(O)C(C)(C)C
InChIInChI=1S/C16H25NO/c1-13-10-17(11-14-8-6-5-7-9-14)12-16(13,18)15(2,3)4/h5-9,13,18H,10-12H2,1-4H3/t13-,16+/m1/s1
InChIKeyOPAOWQHNWOAZEJ-CJNGLKHVSA-N
MW247.38 g/mol
LogP2.92
Rot. Bonds2

About (3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol

(3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol (PubChem CID 101210615) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol
PubChem CID101210615
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@@]1(O)C(C)(C)C
InChIInChI=1S/C16H25NO/c1-13-10-17(11-14-8-6-5-7-9-14)12-16(13,18)15(2,3)4/h5-9,13,18H,10-12H2,1-4H3/t13-,16+/m1/s1
InChIKeyOPAOWQHNWOAZEJ-CJNGLKHVSA-N
XLogP2.92
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,5R)-1-benzyl-3,5-dimethylpiperidine-4,4-diol
CID 143088563
[(3R,4R)-1-benzyl-4-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 124869795
1-benzyl-3,5-dimethyl-4-propylpiperidin-4-ol
CID 72524846
1-benzyl-3-tert-butyl-2-methylpyrrolidin-3-ol
CID 130546283
1-benzyl-3-methyl-4-phenylpiperidin-4-ol
CID 3829784
(3R,5S)-1-benzyl-4-cyclohexyl-3,5-dimethylpiperidin-4-ol
CID 59130980
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
[1-benzyl-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 130151390
methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate
CID 101214366
2-[(3R,5S)-1-benzyl-4,4-difluoro-5-methylpiperidin-3-yl]ethanol
CID 167458365
1-benzyl-3-methylazetidin-3-ol;hydrochloride
CID 155289836
5-benzyl-5-azaspiro[2.4]heptan-7-ol
CID 58452923

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol (CID 101210615) is (3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol is C[C@@H]1CN(Cc2ccccc2)C[C@@]1(O)C(C)(C)C.
What is the InChIKey of (3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol?
The InChIKey is OPAOWQHNWOAZEJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H25NO/c1-13-10-17(11-14-8-6-5-7-9-14)12-16(13,18)15(2,3)4/h5-9,13,18H,10-12H2,1-4H3/t13-,16+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol?
(3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol has a molecular weight of 247.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-3-tert-butyl-4-methylpyrrolidin-3-ol is sourced from PubChem (CID 101210615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).