1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide

C13H18N2O3 — CID 79603236

IUPAC1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(O)c1ccc(N2CCCC2C(N)=O)cc1O
InChIInChI=1S/C13H18N2O3/c1-8(16)10-5-4-9(7-12(10)17)15-6-2-3-11(15)13(14)18/h4-5,7-8,11,16-17H,2-3,6H2,1H3,(H2,14,18)
InChIKeyMRMUQUFSMJZVKO-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.90
Rot. Bonds3

About 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide

1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 79603236) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID79603236
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(O)c1ccc(N2CCCC2C(N)=O)cc1O
InChIInChI=1S/C13H18N2O3/c1-8(16)10-5-4-9(7-12(10)17)15-6-2-3-11(15)13(14)18/h4-5,7-8,11,16-17H,2-3,6H2,1H3,(H2,14,18)
InChIKeyMRMUQUFSMJZVKO-UHFFFAOYSA-N
XLogP0.90
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide (CID 79603236) is 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide is CC(O)c1ccc(N2CCCC2C(N)=O)cc1O.
What is the InChIKey of 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is MRMUQUFSMJZVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(16)10-5-4-9(7-12(10)17)15-6-2-3-11(15)13(14)18/h4-5,7-8,11,16-17H,2-3,6H2,1H3,(H2,14,18).
What are the key properties of 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide?
1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-4-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 79603236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).