(6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C18H17ClN2O3 — CID 47021839

IUPAC(6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCc3ccc(Cl)nc3)CC2=O)cc1
InChIInChI=1S/C18H17ClN2O3/c1-12-2-5-15(6-3-12)21-10-14(8-17(21)22)18(23)24-11-13-4-7-16(19)20-9-13/h2-7,9,14H,8,10-11H2,1H3
InChIKeySGERFQJSIQGDJM-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.14
Rot. Bonds4

About (6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 47021839) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID47021839
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name(6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCc3ccc(Cl)nc3)CC2=O)cc1
InChIInChI=1S/C18H17ClN2O3/c1-12-2-5-15(6-3-12)21-10-14(8-17(21)22)18(23)24-11-13-4-7-16(19)20-9-13/h2-7,9,14H,8,10-11H2,1H3
InChIKeySGERFQJSIQGDJM-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952069
(6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 43050899
(2-chlorophenyl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952072
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
(3-fluoro-4-methoxyphenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55325705
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
(4-methylphenyl)methyl (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466348
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524541
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524542
(6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 30749480
(6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42944333

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 47021839) is (6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2CC(C(=O)OCc3ccc(Cl)nc3)CC2=O)cc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SGERFQJSIQGDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-12-2-5-15(6-3-12)21-10-14(8-17(21)22)18(23)24-11-13-4-7-16(19)20-9-13/h2-7,9,14H,8,10-11H2,1H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 47021839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).