(2S)-2-pyrrol-1-ylbutane-1,4-diol

C8H13NO2 — CID 89487374

IUPAC(2S)-2-pyrrol-1-ylbutane-1,4-diol
SMILESOCC[C@@H](CO)n1cccc1
InChIInChI=1S/C8H13NO2/c10-6-3-8(7-11)9-4-1-2-5-9/h1-2,4-5,8,10-11H,3,6-7H2/t8-/m0/s1
InChIKeyZQRYTXFWLLSCSD-QMMMGPOBSA-N
MW155.20 g/mol
LogP0.40
Rot. Bonds4

About (2S)-2-pyrrol-1-ylbutane-1,4-diol

(2S)-2-pyrrol-1-ylbutane-1,4-diol (PubChem CID 89487374) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (2S)-2-pyrrol-1-ylbutane-1,4-diol.

Molecular Properties

Compound Name(2S)-2-pyrrol-1-ylbutane-1,4-diol
PubChem CID89487374
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(2S)-2-pyrrol-1-ylbutane-1,4-diol
SMILESOCC[C@@H](CO)n1cccc1
InChIInChI=1S/C8H13NO2/c10-6-3-8(7-11)9-4-1-2-5-9/h1-2,4-5,8,10-11H,3,6-7H2/t8-/m0/s1
InChIKeyZQRYTXFWLLSCSD-QMMMGPOBSA-N
XLogP0.40
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-pyrrol-1-ylbutane-1,4-diol?
The IUPAC name of (2S)-2-pyrrol-1-ylbutane-1,4-diol (CID 89487374) is (2S)-2-pyrrol-1-ylbutane-1,4-diol.
What is the SMILES notation for (2S)-2-pyrrol-1-ylbutane-1,4-diol?
The canonical SMILES for (2S)-2-pyrrol-1-ylbutane-1,4-diol is OCC[C@@H](CO)n1cccc1.
What is the InChIKey of (2S)-2-pyrrol-1-ylbutane-1,4-diol?
The InChIKey is ZQRYTXFWLLSCSD-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13NO2/c10-6-3-8(7-11)9-4-1-2-5-9/h1-2,4-5,8,10-11H,3,6-7H2/t8-/m0/s1.
What are the key properties of (2S)-2-pyrrol-1-ylbutane-1,4-diol?
(2S)-2-pyrrol-1-ylbutane-1,4-diol has a molecular weight of 155.20 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-pyrrol-1-ylbutane-1,4-diol is sourced from PubChem (CID 89487374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).