(5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate

C18H17ClN2O3 — CID 71987180

IUPAC(5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCc1ccc(Cl)cc1OC(=O)C1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C18H17ClN2O3/c1-12-5-6-14(19)9-16(12)24-18(23)13-8-17(22)21(10-13)11-15-4-2-3-7-20-15/h2-7,9,13H,8,10-11H2,1H3
InChIKeyTXOYFNLUBHQMLQ-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.00
Rot. Bonds4

About (5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate

(5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate (PubChem CID 71987180) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is (5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
PubChem CID71987180
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name(5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCc1ccc(Cl)cc1OC(=O)C1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C18H17ClN2O3/c1-12-5-6-14(19)9-16(12)24-18(23)13-8-17(22)21(10-13)11-15-4-2-3-7-20-15/h2-7,9,13H,8,10-11H2,1H3
InChIKeyTXOYFNLUBHQMLQ-UHFFFAOYSA-N
XLogP3.00
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dichlorophenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 75808688
N-(5-chloro-2-phenoxyphenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 60529604
[4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 97062632
[(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 97084769
N-[2-(2-fluorophenoxy)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 72919255
(3R)-N-[(4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97278033
(3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9056820
N-[2-(2-methoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183926
2-[3-(4-methylphenyl)propanoylamino]ethyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 56504356
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55873682
methyl 4-chloro-3-[[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 55811455
N-[2-(3-methoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183927

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of (5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate (CID 71987180) is (5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for (5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate is Cc1ccc(Cl)cc1OC(=O)C1CC(=O)N(Cc2ccccn2)C1.
What is the InChIKey of (5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is TXOYFNLUBHQMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-12-5-6-14(19)9-16(12)24-18(23)13-8-17(22)21(10-13)11-15-4-2-3-7-20-15/h2-7,9,13H,8,10-11H2,1H3.
What are the key properties of (5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
(5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 71987180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).