(4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one

C21H27N3O4 — CID 29134485

IUPAC(4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)C=C(C)C)CC3)CC2=O)cc1
InChIInChI=1S/C21H27N3O4/c1-15(2)12-19(25)22-8-10-23(11-9-22)21(27)16-13-20(26)24(14-16)17-4-6-18(28-3)7-5-17/h4-7,12,16H,8-11,13-14H2,1-3H3/t16-/m0/s1
InChIKeyVFRYRSJRSRKYFI-INIZCTEOSA-N
MW385.46 g/mol
LogP1.69
Rot. Bonds4

About (4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one

(4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 29134485) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID29134485
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)C=C(C)C)CC3)CC2=O)cc1
InChIInChI=1S/C21H27N3O4/c1-15(2)12-19(25)22-8-10-23(11-9-22)21(27)16-13-20(26)24(14-16)17-4-6-18(28-3)7-5-17/h4-7,12,16H,8-11,13-14H2,1-3H3/t16-/m0/s1
InChIKeyVFRYRSJRSRKYFI-INIZCTEOSA-N
XLogP1.69
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 42534317
1-(4-methoxyphenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42650428
1-(4-methoxyphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119563790
(4S)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40822839
4-[4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 75392272
ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate
CID 29127383
1-(4-methoxyphenyl)-4-[4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carbonyl]pyrrolidin-2-one
CID 90566419
1-(4-methoxyphenyl)-4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 90558754
(4S)-1-(4-methoxyphenyl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 29135200
1-(4-methoxyphenyl)-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 55567255
2-[4-[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 42949145
1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122343462

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 29134485) is (4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one is COc1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)C=C(C)C)CC3)CC2=O)cc1.
What is the InChIKey of (4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is VFRYRSJRSRKYFI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-15(2)12-19(25)22-8-10-23(11-9-22)21(27)16-13-20(26)24(14-16)17-4-6-18(28-3)7-5-17/h4-7,12,16H,8-11,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of (4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one?
(4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 385.46 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 29134485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).