methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate

C19H24ClN3O4 — CID 50896105

IUPACmethyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCC(=O)N1CCN(c2ccc(N3CC(C(=O)OC)CC3=O)cc2Cl)CC1
InChIInChI=1S/C19H24ClN3O4/c1-3-17(24)22-8-6-21(7-9-22)16-5-4-14(11-15(16)20)23-12-13(10-18(23)25)19(26)27-2/h4-5,11,13H,3,6-10,12H2,1-2H3
InChIKeyCBAQHTJARDDOEM-UHFFFAOYSA-N
MW393.87 g/mol
LogP1.92
Rot. Bonds4

About methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 50896105) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID50896105
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Namemethyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCC(=O)N1CCN(c2ccc(N3CC(C(=O)OC)CC3=O)cc2Cl)CC1
InChIInChI=1S/C19H24ClN3O4/c1-3-17(24)22-8-6-21(7-9-22)16-5-4-14(11-15(16)20)23-12-13(10-18(23)25)19(26)27-2/h4-5,11,13H,3,6-10,12H2,1-2H3
InChIKeyCBAQHTJARDDOEM-UHFFFAOYSA-N
XLogP1.92
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879671
ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879670
2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694649
1-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide
CID 50896096
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
5-oxo-1-[4-(4-propanoylpiperazin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 50879842
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 1-(2-chloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694855
methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50878841
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
(3R)-1-(3-chloro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94077492

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 50896105) is methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate is CCC(=O)N1CCN(c2ccc(N3CC(C(=O)OC)CC3=O)cc2Cl)CC1.
What is the InChIKey of methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CBAQHTJARDDOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-3-17(24)22-8-6-21(7-9-22)16-5-4-14(11-15(16)20)23-12-13(10-18(23)25)19(26)27-2/h4-5,11,13H,3,6-10,12H2,1-2H3.
What are the key properties of methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 393.87 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 50896105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).