4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol

C14H21NO3 — CID 123941514

IUPAC4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol
SMILESCC(CO)N1CCC(Cc2ccc(O)cc2O)C1
InChIInChI=1S/C14H21NO3/c1-10(9-16)15-5-4-11(8-15)6-12-2-3-13(17)7-14(12)18/h2-3,7,10-11,16-18H,4-6,8-9H2,1H3
InChIKeyPJUZTDBOQSUCAY-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.34
Rot. Bonds4

About 4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol

4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol (PubChem CID 123941514) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol
PubChem CID123941514
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol
SMILESCC(CO)N1CCC(Cc2ccc(O)cc2O)C1
InChIInChI=1S/C14H21NO3/c1-10(9-16)15-5-4-11(8-15)6-12-2-3-13(17)7-14(12)18/h2-3,7,10-11,16-18H,4-6,8-9H2,1H3
InChIKeyPJUZTDBOQSUCAY-UHFFFAOYSA-N
XLogP1.34
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol (CID 123941514) is 4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol is CC(CO)N1CCC(Cc2ccc(O)cc2O)C1.
What is the InChIKey of 4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol?
The InChIKey is PJUZTDBOQSUCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(9-16)15-5-4-11(8-15)6-12-2-3-13(17)7-14(12)18/h2-3,7,10-11,16-18H,4-6,8-9H2,1H3.
What are the key properties of 4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol?
4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol has a molecular weight of 251.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]methyl]benzene-1,3-diol is sourced from PubChem (CID 123941514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).