1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol

C24H41NO — CID 138485654

IUPAC1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(C(C)(O)[C@@H]2CCCN2)c(C(C)(C)C)c1
InChIInChI=1S/C24H41NO/c1-21(2,3)16-14-17(22(4,5)6)20(18(15-16)23(7,8)9)24(10,26)19-12-11-13-25-19/h14-15,19,25-26H,11-13H2,1-10H3/t19-,24?/m0/s1
InChIKeyILVPPHFRYGRIAV-XGLRFROISA-N
MW359.60 g/mol
LogP5.54
Rot. Bonds2

About 1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol

1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol (PubChem CID 138485654) has the molecular formula C24H41NO and a molecular weight of 359.60 g/mol. Its IUPAC name is 1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol.

Molecular Properties

Compound Name1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol
PubChem CID138485654
Molecular FormulaC24H41NO
Molecular Weight359.60 g/mol
Exact Mass359.32
IUPAC Name1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(C(C)(O)[C@@H]2CCCN2)c(C(C)(C)C)c1
InChIInChI=1S/C24H41NO/c1-21(2,3)16-14-17(22(4,5)6)20(18(15-16)23(7,8)9)24(10,26)19-12-11-13-25-19/h14-15,19,25-26H,11-13H2,1-10H3/t19-,24?/m0/s1
InChIKeyILVPPHFRYGRIAV-XGLRFROISA-N
XLogP5.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-phenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 13068815
1-(3-methylphenyl)-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 155141493
1-(4-fluoro-3-methylphenyl)-1-pyrrolidin-2-ylethanol
CID 82287159
3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile
CID 115481382
1-(furan-3-yl)-1-pyrrolidin-2-ylethanol
CID 115467228
1-(2-methylthiophen-3-yl)-1-pyrrolidin-2-ylethanol
CID 130826239
2-[(2R)-pyrrolidin-2-yl]propan-2-ol
CID 12732175
1-(4-methoxy-3-methylphenyl)-1-pyrrolidin-2-ylethanol
CID 82291205
4-(1-hydroxy-1-piperidin-2-ylethyl)phenol
CID 83075523
2-tert-butylpyrrolidine;methane
CID 174978961
1-(4-phenoxyphenyl)-1-pyrrolidin-2-ylethanol
CID 68769138
1-(5-chloro-2-methoxy-4-methylphenyl)-1-pyrrolidin-2-ylethanol
CID 82305742

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol?
The IUPAC name of 1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol (CID 138485654) is 1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol.
What is the SMILES notation for 1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol?
The canonical SMILES for 1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol is CC(C)(C)c1cc(C(C)(C)C)c(C(C)(O)[C@@H]2CCCN2)c(C(C)(C)C)c1.
What is the InChIKey of 1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol?
The InChIKey is ILVPPHFRYGRIAV-XGLRFROISA-N. The full InChI is InChI=1S/C24H41NO/c1-21(2,3)16-14-17(22(4,5)6)20(18(15-16)23(7,8)9)24(10,26)19-12-11-13-25-19/h14-15,19,25-26H,11-13H2,1-10H3/t19-,24?/m0/s1.
What are the key properties of 1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol?
1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol has a molecular weight of 359.60 g/mol, XLogP of 5.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-pyrrolidin-2-yl]-1-(2,4,6-tritert-butylphenyl)ethanol is sourced from PubChem (CID 138485654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).