1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol

C18H29NO3 — CID 110921385

IUPAC1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCC[C@@H]2CO)cc1
InChIInChI=1S/C18H29NO3/c1-18(2,3)14-6-8-17(9-7-14)22-13-16(21)11-19-10-4-5-15(19)12-20/h6-9,15-16,20-21H,4-5,10-13H2,1-3H3/t15-,16?/m1/s1
InChIKeyBVUPVIVWZYBVBO-AAFJCEBUSA-N
MW307.43 g/mol
LogP2.18
Rot. Bonds6

About 1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol

1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 110921385) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
PubChem CID110921385
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCC[C@@H]2CO)cc1
InChIInChI=1S/C18H29NO3/c1-18(2,3)14-6-8-17(9-7-14)22-13-16(21)11-19-10-4-5-15(19)12-20/h6-9,15-16,20-21H,4-5,10-13H2,1-3H3/t15-,16?/m1/s1
InChIKeyBVUPVIVWZYBVBO-AAFJCEBUSA-N
XLogP2.18
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
CID 110921512
1-(4-chlorophenoxy)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-2-ol chloride
CID 21236718
1-(4-chlorophenoxy)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-2-ol;hydrochloride
CID 44782330
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-3-ol
CID 110877607
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 110877404
(2S)-1-(4-tert-butylphenoxy)-3-[3-(hydroxymethyl)azetidin-1-yl]propan-2-ol
CID 97307841
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methoxypropan-2-ol
CID 63978859
4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 111750629
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-naphthalen-1-yloxypropan-2-ol
CID 111103265
[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 42127618
1-(4-fluorophenoxy)-3-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 110929763

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol (CID 110921385) is 1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol is CC(C)(C)c1ccc(OCC(O)CN2CCC[C@@H]2CO)cc1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is BVUPVIVWZYBVBO-AAFJCEBUSA-N. The full InChI is InChI=1S/C18H29NO3/c1-18(2,3)14-6-8-17(9-7-14)22-13-16(21)11-19-10-4-5-15(19)12-20/h6-9,15-16,20-21H,4-5,10-13H2,1-3H3/t15-,16?/m1/s1.
What are the key properties of 1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol?
1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 307.43 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 110921385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).