(4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one

C20H28FN3O3 — CID 124596709

IUPAC(4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](C(=O)N3CCC(OCCCN)CC3)CC2=O)c(F)c1
InChIInChI=1S/C20H28FN3O3/c1-14-3-4-18(17(21)11-14)24-13-15(12-19(24)25)20(26)23-8-5-16(6-9-23)27-10-2-7-22/h3-4,11,15-16H,2,5-10,12-13,22H2,1H3/t15-/m0/s1
InChIKeyHRQASXPMXNCHIL-HNNXBMFYSA-N
MW377.46 g/mol
LogP1.84
Rot. Bonds6

About (4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one

(4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one (PubChem CID 124596709) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is (4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
PubChem CID124596709
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name(4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](C(=O)N3CCC(OCCCN)CC3)CC2=O)c(F)c1
InChIInChI=1S/C20H28FN3O3/c1-14-3-4-18(17(21)11-14)24-13-15(12-19(24)25)20(26)23-8-5-16(6-9-23)27-10-2-7-22/h3-4,11,15-16H,2,5-10,12-13,22H2,1H3/t15-/m0/s1
InChIKeyHRQASXPMXNCHIL-HNNXBMFYSA-N
XLogP1.84
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 124596683
1-(2-fluoro-4-methylphenyl)-4-(4-methoxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 56811933
1-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 55607540
1-(2-fluoro-4-methylphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55604654
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 55604907
[(3R)-1-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]methanesulfonamide
CID 124861676
4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride
CID 119661802
N-(4-chlorophenyl)-4-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,4-diazepane-1-carboxamide
CID 95349825
4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 126794386
1-(2,4-difluorophenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561630
2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56585984
1-(2-fluoro-4-methylphenyl)-4-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56522164

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one (CID 124596709) is (4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2C[C@@H](C(=O)N3CCC(OCCCN)CC3)CC2=O)c(F)c1.
What is the InChIKey of (4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one?
The InChIKey is HRQASXPMXNCHIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-14-3-4-18(17(21)11-14)24-13-15(12-19(24)25)20(26)23-8-5-16(6-9-23)27-10-2-7-22/h3-4,11,15-16H,2,5-10,12-13,22H2,1H3/t15-/m0/s1.
What are the key properties of (4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one?
(4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one has a molecular weight of 377.46 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 124596709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).