(3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride

C16H21ClN2O2 — CID 94675569

IUPAC(3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESCCN(CC)c1ccc(N2C[C@H](C(=O)Cl)CC2=O)c(C)c1
InChIInChI=1S/C16H21ClN2O2/c1-4-18(5-2)13-6-7-14(11(3)8-13)19-10-12(16(17)21)9-15(19)20/h6-8,12H,4-5,9-10H2,1-3H3/t12-/m1/s1
InChIKeyFDECDCAREWPSSG-GFCCVEGCSA-N
MW308.81 g/mol
LogP2.96
Rot. Bonds5

About (3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride

(3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 94675569) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is (3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID94675569
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name(3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESCCN(CC)c1ccc(N2C[C@H](C(=O)Cl)CC2=O)c(C)c1
InChIInChI=1S/C16H21ClN2O2/c1-4-18(5-2)13-6-7-14(11(3)8-13)19-10-12(16(17)21)9-15(19)20/h6-8,12H,4-5,9-10H2,1-3H3/t12-/m1/s1
InChIKeyFDECDCAREWPSSG-GFCCVEGCSA-N
XLogP2.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 94675568
N-(4-chlorophenyl)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 113191590
N-cyclopentyl-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 113191534
1-[4-(diethylamino)-2-methylphenyl]-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191577
1-[4-(diethylamino)-2-methylphenyl]-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113191550
N-[4-(diethylamino)-2-methylphenyl]-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186212
N-[4-(diethylamino)-2-methylphenyl]-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186285
1-(2-cyanophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 113191874
1-(4-bromo-2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 132593404
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
(3S)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075852
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone
CID 113080662

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of (3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride (CID 94675569) is (3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride is CCN(CC)c1ccc(N2C[C@H](C(=O)Cl)CC2=O)c(C)c1.
What is the InChIKey of (3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is FDECDCAREWPSSG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-4-18(5-2)13-6-7-14(11(3)8-13)19-10-12(16(17)21)9-15(19)20/h6-8,12H,4-5,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of (3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride?
(3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 308.81 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 94675569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).