1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide

C17H21ClN2O3 — CID 46048570

IUPAC1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(Cl)cc1N1CCC(C(=O)NCC2CCCO2)C1=O
InChIInChI=1S/C17H21ClN2O3/c1-11-4-5-12(18)9-15(11)20-7-6-14(17(20)22)16(21)19-10-13-3-2-8-23-13/h4-5,9,13-14H,2-3,6-8,10H2,1H3,(H,19,21)
InChIKeyUFHYUCVTTAHHFO-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.30
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide

1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 46048570) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID46048570
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(Cl)cc1N1CCC(C(=O)NCC2CCCO2)C1=O
InChIInChI=1S/C17H21ClN2O3/c1-11-4-5-12(18)9-15(11)20-7-6-14(17(20)22)16(21)19-10-13-3-2-8-23-13/h4-5,9,13-14H,2-3,6-8,10H2,1H3,(H,19,21)
InChIKeyUFHYUCVTTAHHFO-UHFFFAOYSA-N
XLogP2.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide (CID 46048570) is 1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide is Cc1ccc(Cl)cc1N1CCC(C(=O)NCC2CCCO2)C1=O.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is UFHYUCVTTAHHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-11-4-5-12(18)9-15(11)20-7-6-14(17(20)22)16(21)19-10-13-3-2-8-23-13/h4-5,9,13-14H,2-3,6-8,10H2,1H3,(H,19,21).
What are the key properties of 1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide?
1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 336.82 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-2-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46048570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).