1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid

C15H18ClNO4 — CID 102775203

IUPAC1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-9-6-7-17(13(9)15(19)20)14(18)10(2)21-12-5-3-4-11(16)8-12/h3-5,8-10,13H,6-7H2,1-2H3,(H,19,20)
InChIKeyVQURZSVPBWMPNZ-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.43
Rot. Bonds4

About 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid

1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102775203) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102775203
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-9-6-7-17(13(9)15(19)20)14(18)10(2)21-12-5-3-4-11(16)8-12/h3-5,8-10,13H,6-7H2,1-2H3,(H,19,20)
InChIKeyVQURZSVPBWMPNZ-UHFFFAOYSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102775203) is 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid is CC(Oc1cccc(Cl)c1)C(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is VQURZSVPBWMPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-9-6-7-17(13(9)15(19)20)14(18)10(2)21-12-5-3-4-11(16)8-12/h3-5,8-10,13H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)propanoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).