N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide

C16H22ClN4O2+ — CID 7548682

IUPACN-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide
SMILESC[NH+]1CCN(C(=O)N[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C16H21ClN4O2/c1-19-6-8-20(9-7-19)16(23)18-13-10-15(22)21(11-13)14-4-2-12(17)3-5-14/h2-5,13H,6-11H2,1H3,(H,18,23)/p+1/t13-/m0/s1
InChIKeyIOTXYZXKSJVWDN-ZDUSSCGKSA-O
MW337.83 g/mol
LogP-0.01
Rot. Bonds2

About N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide

N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide (PubChem CID 7548682) has the molecular formula C16H22ClN4O2+ and a molecular weight of 337.83 g/mol. Its IUPAC name is N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide
PubChem CID7548682
Molecular FormulaC16H22ClN4O2+
Molecular Weight337.83 g/mol
Exact Mass337.14
IUPAC NameN-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide
SMILESC[NH+]1CCN(C(=O)N[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C16H21ClN4O2/c1-19-6-8-20(9-7-19)16(23)18-13-10-15(22)21(11-13)14-4-2-12(17)3-5-14/h2-5,13H,6-11H2,1H3,(H,18,23)/p+1/t13-/m0/s1
InChIKeyIOTXYZXKSJVWDN-ZDUSSCGKSA-O
XLogP-0.01
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide
CID 7244371
(2R,6R)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylmorpholine-4-carboxamide
CID 7548675
(4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
CID 7337159
4-ethyl-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazin-4-ium-1-carboxamide
CID 7513687
N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 41106609
4-methyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 43969378
(2S)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-methyl-2,3-dihydroindole-1-carboxamide
CID 7549116
4-(3-chlorophenyl)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7490033
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide
CID 18564413
(2S)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-ethylpiperidine-1-carboxamide
CID 7548618
N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide
CID 7255518
N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylbenzamide
CID 16822304

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide?
The IUPAC name of N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide (CID 7548682) is N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide is C[NH+]1CCN(C(=O)N[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide?
The InChIKey is IOTXYZXKSJVWDN-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H21ClN4O2/c1-19-6-8-20(9-7-19)16(23)18-13-10-15(22)21(11-13)14-4-2-12(17)3-5-14/h2-5,13H,6-11H2,1H3,(H,18,23)/p+1/t13-/m0/s1.
What are the key properties of N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide?
N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide has a molecular weight of 337.83 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide is sourced from PubChem (CID 7548682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).