1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide

C13H17ClN2O2 — CID 81151277

IUPAC1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1c1ccc(CO)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-15-13(18)12-3-2-6-16(12)11-5-4-9(8-17)7-10(11)14/h4-5,7,12,17H,2-3,6,8H2,1H3,(H,15,18)
InChIKeyDPWOCEFQRFVJCL-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.55
Rot. Bonds3

About 1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide

1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 81151277) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID81151277
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1c1ccc(CO)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-15-13(18)12-3-2-6-16(12)11-5-4-9(8-17)7-10(11)14/h4-5,7,12,17H,2-3,6,8H2,1H3,(H,15,18)
InChIKeyDPWOCEFQRFVJCL-UHFFFAOYSA-N
XLogP1.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide (CID 81151277) is 1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1c1ccc(CO)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is DPWOCEFQRFVJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-15-13(18)12-3-2-6-16(12)11-5-4-9(8-17)7-10(11)14/h4-5,7,12,17H,2-3,6,8H2,1H3,(H,15,18).
What are the key properties of 1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide?
1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 268.74 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 81151277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).