(4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one

C18H24BrN3O2 — CID 124692222

IUPAC(4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
SMILESCc1cc(N2C[C@H](C(=O)N3CC[C@H](N)C[C@@H]3C)CC2=O)ccc1Br
InChIInChI=1S/C18H24BrN3O2/c1-11-7-15(3-4-16(11)19)22-10-13(9-17(22)23)18(24)21-6-5-14(20)8-12(21)2/h3-4,7,12-14H,5-6,8-10,20H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyOTLXABLCIMDKAK-MJBXVCDLSA-N
MW394.31 g/mol
LogP2.45
Rot. Bonds2

About (4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one

(4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one (PubChem CID 124692222) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is (4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
PubChem CID124692222
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name(4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
SMILESCc1cc(N2C[C@H](C(=O)N3CC[C@H](N)C[C@@H]3C)CC2=O)ccc1Br
InChIInChI=1S/C18H24BrN3O2/c1-11-7-15(3-4-16(11)19)22-10-13(9-17(22)23)18(24)21-6-5-14(20)8-12(21)2/h3-4,7,12-14H,5-6,8-10,20H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyOTLXABLCIMDKAK-MJBXVCDLSA-N
XLogP2.45
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119562198
(4S)-4-amino-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
CID 93094958
(4S)-1-(4-bromo-3-methylphenyl)-4-[(3S)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 124612979
1-(4-bromo-3-methylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113190401
ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate
CID 46581535
N-[[1-[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55666215
(3R)-1-(4-bromo-3-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838720
(4R)-1-(3,4-dimethylphenyl)-4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392799
1-(4-bromo-3-methylphenyl)-N-butan-2-yl-5-oxopyrrolidine-3-carboxamide
CID 113190392
4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one
CID 113188098
(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119243981
1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
CID 119388409

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one (CID 124692222) is (4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one is Cc1cc(N2C[C@H](C(=O)N3CC[C@H](N)C[C@@H]3C)CC2=O)ccc1Br.
What is the InChIKey of (4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one?
The InChIKey is OTLXABLCIMDKAK-MJBXVCDLSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-11-7-15(3-4-16(11)19)22-10-13(9-17(22)23)18(24)21-6-5-14(20)8-12(21)2/h3-4,7,12-14H,5-6,8-10,20H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of (4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one?
(4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one has a molecular weight of 394.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S,4S)-4-amino-2-methylpiperidine-1-carbonyl]-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 124692222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).