3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium

C17H25ClN3O2+ — CID 9351895

IUPAC3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium
SMILESCc1ccc(N2C[C@H](C(=O)NCCC[NH+](C)C)CC2=O)cc1Cl
InChIInChI=1S/C17H24ClN3O2/c1-12-5-6-14(10-15(12)18)21-11-13(9-16(21)22)17(23)19-7-4-8-20(2)3/h5-6,10,13H,4,7-9,11H2,1-3H3,(H,19,23)/p+1/t13-/m1/s1
InChIKeyRRXZFNHJNSPKNG-CYBMUJFWSA-O
MW338.86 g/mol
LogP0.65
Rot. Bonds6

About 3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium

3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium (PubChem CID 9351895) has the molecular formula C17H25ClN3O2+ and a molecular weight of 338.86 g/mol. Its IUPAC name is 3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium
PubChem CID9351895
Molecular FormulaC17H25ClN3O2+
Molecular Weight338.86 g/mol
Exact Mass338.16
IUPAC Name3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium
SMILESCc1ccc(N2C[C@H](C(=O)NCCC[NH+](C)C)CC2=O)cc1Cl
InChIInChI=1S/C17H24ClN3O2/c1-12-5-6-14(10-15(12)18)21-11-13(9-16(21)22)17(23)19-7-4-8-20(2)3/h5-6,10,13H,4,7-9,11H2,1-3H3,(H,19,23)/p+1/t13-/m1/s1
InChIKeyRRXZFNHJNSPKNG-CYBMUJFWSA-O
XLogP0.65
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(3-chloro-4-methylphenyl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 9351944
2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium
CID 3469819
3-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium
CID 9375428
methyl 2-[[(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 9351959
dimethyl-[3-[[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl]azanium
CID 9350809
1-(3-chloro-4-methylphenyl)-N-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113187806
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109483
(3R)-N-tert-butyl-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438206
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786
1-(3-chloro-4-methylphenyl)-5-oxo-N-(1,2,4-triazol-4-yl)pyrrolidine-3-carboxamide
CID 17080821
(3R)-1-(3-chloro-4-methylphenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7325501
(3S)-N-(2-bromophenyl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7449865

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium (CID 9351895) is 3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium is Cc1ccc(N2C[C@H](C(=O)NCCC[NH+](C)C)CC2=O)cc1Cl.
What is the InChIKey of 3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium?
The InChIKey is RRXZFNHJNSPKNG-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H24ClN3O2/c1-12-5-6-14(10-15(12)18)21-11-13(9-16(21)22)17(23)19-7-4-8-20(2)3/h5-6,10,13H,4,7-9,11H2,1-3H3,(H,19,23)/p+1/t13-/m1/s1.
What are the key properties of 3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium?
3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium has a molecular weight of 338.86 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 9351895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).