2-pyrrolidin-3-ylbutane-1,3-diol

C8H17NO2 — CID 23008899

IUPAC2-pyrrolidin-3-ylbutane-1,3-diol
SMILESCC(O)C(CO)C1CCNC1
InChIInChI=1S/C8H17NO2/c1-6(11)8(5-10)7-2-3-9-4-7/h6-11H,2-5H2,1H3
InChIKeyAHUYEDZQMUNMBH-UHFFFAOYSA-N
MW159.23 g/mol
LogP-0.41
Rot. Bonds3

About 2-pyrrolidin-3-ylbutane-1,3-diol

2-pyrrolidin-3-ylbutane-1,3-diol (PubChem CID 23008899) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-pyrrolidin-3-ylbutane-1,3-diol.

Molecular Properties

Compound Name2-pyrrolidin-3-ylbutane-1,3-diol
PubChem CID23008899
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name2-pyrrolidin-3-ylbutane-1,3-diol
SMILESCC(O)C(CO)C1CCNC1
InChIInChI=1S/C8H17NO2/c1-6(11)8(5-10)7-2-3-9-4-7/h6-11H,2-5H2,1H3
InChIKeyAHUYEDZQMUNMBH-UHFFFAOYSA-N
XLogP-0.41
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-3-ylbutane-1,3-diol?
The IUPAC name of 2-pyrrolidin-3-ylbutane-1,3-diol (CID 23008899) is 2-pyrrolidin-3-ylbutane-1,3-diol.
What is the SMILES notation for 2-pyrrolidin-3-ylbutane-1,3-diol?
The canonical SMILES for 2-pyrrolidin-3-ylbutane-1,3-diol is CC(O)C(CO)C1CCNC1.
What is the InChIKey of 2-pyrrolidin-3-ylbutane-1,3-diol?
The InChIKey is AHUYEDZQMUNMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-6(11)8(5-10)7-2-3-9-4-7/h6-11H,2-5H2,1H3.
What are the key properties of 2-pyrrolidin-3-ylbutane-1,3-diol?
2-pyrrolidin-3-ylbutane-1,3-diol has a molecular weight of 159.23 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-3-ylbutane-1,3-diol is sourced from PubChem (CID 23008899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).