1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C12H25NO3 — CID 111442666

IUPAC1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC(C)(C)OCC(O)CN1CCC(CO)C1
InChIInChI=1S/C12H25NO3/c1-12(2,3)16-9-11(15)7-13-5-4-10(6-13)8-14/h10-11,14-15H,4-9H2,1-3H3
InChIKeyJVSYWQIBQPNWPV-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.48
Rot. Bonds5

About 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 111442666) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID111442666
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCC(C)(C)OCC(O)CN1CCC(CO)C1
InChIInChI=1S/C12H25NO3/c1-12(2,3)16-9-11(15)7-13-5-4-10(6-13)8-14/h10-11,14-15H,4-9H2,1-3H3
InChIKeyJVSYWQIBQPNWPV-UHFFFAOYSA-N
XLogP0.48
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 111116658
1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110910993
1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110900549
(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 94824860
1-[(2-methylpropan-2-yl)oxy]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898534
[1-(2,3,3-trimethylbutyl)pyrrolidin-3-yl]methanol
CID 83146581
(2R)-1-(4-benzylpiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 40786891
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8741516
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 63989069
1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 48966438
1-ethoxy-3-(3-ethylpyrrolidin-1-yl)propan-2-ol
CID 115688741
3-[3-(methoxymethyl)pyrrolidin-1-yl]propane-1,2-diol
CID 115773044

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 111442666) is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CC(C)(C)OCC(O)CN1CCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is JVSYWQIBQPNWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-12(2,3)16-9-11(15)7-13-5-4-10(6-13)8-14/h10-11,14-15H,4-9H2,1-3H3.
What are the key properties of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 231.34 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 111442666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).