(2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol

C17H28N2O — CID 10446176

IUPAC(2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol
SMILESC[C@H]1[C@H](NC(C)(C)C)CCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C17H28N2O/c1-13-15(18-17(2,3)4)10-11-19(13)16(12-20)14-8-6-5-7-9-14/h5-9,13,15-16,18,20H,10-12H2,1-4H3/t13-,15+,16+/m0/s1
InChIKeyJNLIFQUIGRENOH-NUEKZKHPSA-N
MW276.42 g/mol
LogP2.57
Rot. Bonds4

About (2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol

(2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol (PubChem CID 10446176) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is (2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol
PubChem CID10446176
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name(2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol
SMILESC[C@H]1[C@H](NC(C)(C)C)CCN1[C@H](CO)c1ccccc1
InChIInChI=1S/C17H28N2O/c1-13-15(18-17(2,3)4)10-11-19(13)16(12-20)14-8-6-5-7-9-14/h5-9,13,15-16,18,20H,10-12H2,1-4H3/t13-,15+,16+/m0/s1
InChIKeyJNLIFQUIGRENOH-NUEKZKHPSA-N
XLogP2.57
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylazetidin-1-yl)-2-phenylethanol
CID 104549553
(2R)-2-[(2R,3R)-3-(hydroxymethyl)-2-methylpiperidin-1-yl]-2-phenylethanol
CID 143702380
(2R)-2-[(6R)-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanol
CID 10680302
(2S)-2-[(2R,5S)-2,5-diphenylpyrrolidin-1-yl]-2-phenylethanol
CID 11089186
(2S)-2-[(2S)-2-ethylpiperidin-1-yl]-2-phenylethanol
CID 10609696
(2S)-2-phenyl-2-[(2S)-2-propylpiperidin-1-yl]ethanol
CID 10490739
tert-butyl N-[[1-(2-hydroxy-1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 23450123
tert-butyl N-[[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-2-yl]methyl]carbamate
CID 59571671
methyl 2-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-yl]prop-2-enoate
CID 134900684
(2R)-2-[(2S)-2-pentylpiperidin-1-yl]-2-phenylethanol
CID 10636143
methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
CID 101453198
(2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol
CID 42600019

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol?
The IUPAC name of (2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol (CID 10446176) is (2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol?
The canonical SMILES for (2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol is C[C@H]1[C@H](NC(C)(C)C)CCN1[C@H](CO)c1ccccc1.
What is the InChIKey of (2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol?
The InChIKey is JNLIFQUIGRENOH-NUEKZKHPSA-N. The full InChI is InChI=1S/C17H28N2O/c1-13-15(18-17(2,3)4)10-11-19(13)16(12-20)14-8-6-5-7-9-14/h5-9,13,15-16,18,20H,10-12H2,1-4H3/t13-,15+,16+/m0/s1.
What are the key properties of (2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol?
(2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol has a molecular weight of 276.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3R)-3-(tert-butylamino)-2-methylpyrrolidin-1-yl]-2-phenylethanol is sourced from PubChem (CID 10446176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).