1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol

C16H21NO3 — CID 62943590

IUPAC1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol
SMILESOCCC#Cc1ccc(OCCN2CCC(O)C2)cc1
InChIInChI=1S/C16H21NO3/c18-11-2-1-3-14-4-6-16(7-5-14)20-12-10-17-9-8-15(19)13-17/h4-7,15,18-19H,2,8-13H2
InChIKeyMROUGVGMEZXMBE-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.87
Rot. Bonds5

About 1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol

1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol (PubChem CID 62943590) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol
PubChem CID62943590
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol
SMILESOCCC#Cc1ccc(OCCN2CCC(O)C2)cc1
InChIInChI=1S/C16H21NO3/c18-11-2-1-3-14-4-6-16(7-5-14)20-12-10-17-9-8-15(19)13-17/h4-7,15,18-19H,2,8-13H2
InChIKeyMROUGVGMEZXMBE-UHFFFAOYSA-N
XLogP0.87
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol (CID 62943590) is 1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol is OCCC#Cc1ccc(OCCN2CCC(O)C2)cc1.
What is the InChIKey of 1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol?
The InChIKey is MROUGVGMEZXMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-11-2-1-3-14-4-6-16(7-5-14)20-12-10-17-9-8-15(19)13-17/h4-7,15,18-19H,2,8-13H2.
What are the key properties of 1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol?
1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol has a molecular weight of 275.35 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 62943590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).