(4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one

C16H21ClN3O2+ — CID 7337159

IUPAC(4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
SMILESC[NH+]1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C16H20ClN3O2/c1-18-6-8-19(9-7-18)16(22)12-10-15(21)20(11-12)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3/p+1/t12-/m0/s1
InChIKeyUXLHJMOISNDSBH-LBPRGKRZSA-O
MW322.82 g/mol
LogP0.05
Rot. Bonds2

About (4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one

(4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one (PubChem CID 7337159) has the molecular formula C16H21ClN3O2+ and a molecular weight of 322.82 g/mol. Its IUPAC name is (4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
PubChem CID7337159
Molecular FormulaC16H21ClN3O2+
Molecular Weight322.82 g/mol
Exact Mass322.13
IUPAC Name(4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
SMILESC[NH+]1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C16H20ClN3O2/c1-18-6-8-19(9-7-18)16(22)12-10-15(21)20(11-12)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3/p+1/t12-/m0/s1
InChIKeyUXLHJMOISNDSBH-LBPRGKRZSA-O
XLogP0.05
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-4-(3,5-dimethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17082169
1-(4-chlorophenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119563793
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497629
methyl 1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9391181
1-(4-chlorophenyl)-4-(2,6-dimethylmorpholine-4-carbonyl)pyrrolidin-2-one
CID 6471738
1-(4-chlorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17082146
N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide
CID 7548682
4-(4-benzylpiperazine-1-carbonyl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17082154
1-(4-chlorophenyl)-4-[4-[6-(dimethylamino)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122334066
(4S)-1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 7337143
(4S)-1-(4-chlorophenyl)-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 7337206
1-(4-chlorophenyl)-4-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122336093

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one (CID 7337159) is (4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one is C[NH+]1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of (4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one?
The InChIKey is UXLHJMOISNDSBH-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H20ClN3O2/c1-18-6-8-19(9-7-18)16(22)12-10-15(21)20(11-12)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3/p+1/t12-/m0/s1.
What are the key properties of (4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one?
(4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one has a molecular weight of 322.82 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 7337159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).