[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol

C16H25NO — CID 42127618

IUPAC[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol
SMILESCC(C)(C)c1ccc(CN2CCC[C@H]2CO)cc1
InChIInChI=1S/C16H25NO/c1-16(2,3)14-8-6-13(7-9-14)11-17-10-4-5-15(17)12-18/h6-9,15,18H,4-5,10-12H2,1-3H3/t15-/m0/s1
InChIKeyUJPMKWZFFKQYEW-HNNXBMFYSA-N
MW247.38 g/mol
LogP2.94
Rot. Bonds3

About [(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol (PubChem CID 42127618) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is [(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol
PubChem CID42127618
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol
SMILESCC(C)(C)c1ccc(CN2CCC[C@H]2CO)cc1
InChIInChI=1S/C16H25NO/c1-16(2,3)14-8-6-13(7-9-14)11-17-10-4-5-15(17)12-18/h6-9,15,18H,4-5,10-12H2,1-3H3/t15-/m0/s1
InChIKeyUJPMKWZFFKQYEW-HNNXBMFYSA-N
XLogP2.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 42127568
N-[2-(4-tert-butylphenyl)ethyl]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 110921406
[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methanol
CID 60582294
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 75467118
(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124631
[1-[(3-amino-4-chlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407185
4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149
2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
CID 40501486
[(2R)-1-[(4-decoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 162650307
2-[1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-yl]propan-2-ol
CID 110009559
[1-(1H-pyrrol-3-ylmethyl)pyrrolidin-2-yl]methanol
CID 115882282

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol (CID 42127618) is [(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol is CC(C)(C)c1ccc(CN2CCC[C@H]2CO)cc1.
What is the InChIKey of [(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol?
The InChIKey is UJPMKWZFFKQYEW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25NO/c1-16(2,3)14-8-6-13(7-9-14)11-17-10-4-5-15(17)12-18/h6-9,15,18H,4-5,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol has a molecular weight of 247.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 42127618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).