1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one

C19H24N2O3 — CID 166255507

IUPAC1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(C(=O)/C=C/c2ccc(N3CCCC3=O)cc2)C[C@H]1CO
InChIInChI=1S/C19H24N2O3/c1-14-11-20(12-16(14)13-22)18(23)9-6-15-4-7-17(8-5-15)21-10-2-3-19(21)24/h4-9,14,16,22H,2-3,10-13H2,1H3/b9-6+/t14-,16+/m1/s1
InChIKeyKCNKWOPVJFMJFW-NZJBMZQBSA-N
MW328.41 g/mol
LogP1.91
Rot. Bonds4

About 1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one

1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one (PubChem CID 166255507) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
PubChem CID166255507
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(C(=O)/C=C/c2ccc(N3CCCC3=O)cc2)C[C@H]1CO
InChIInChI=1S/C19H24N2O3/c1-14-11-20(12-16(14)13-22)18(23)9-6-15-4-7-17(8-5-15)21-10-2-3-19(21)24/h4-9,14,16,22H,2-3,10-13H2,1H3/b9-6+/t14-,16+/m1/s1
InChIKeyKCNKWOPVJFMJFW-NZJBMZQBSA-N
XLogP1.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 110886824
(E)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 166255509
1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 36508764
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one
CID 52812350
4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 60584561
(E)-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 111543256
N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 55491808
(E)-N-(2-methylsulfonylethyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60573919
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 9361387
methyl (2S)-2-methyl-2-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]butanoate
CID 94798080

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one (CID 166255507) is 1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one is C[C@@H]1CN(C(=O)/C=C/c2ccc(N3CCCC3=O)cc2)C[C@H]1CO.
What is the InChIKey of 1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The InChIKey is KCNKWOPVJFMJFW-NZJBMZQBSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-14-11-20(12-16(14)13-22)18(23)9-6-15-4-7-17(8-5-15)21-10-2-3-19(21)24/h4-9,14,16,22H,2-3,10-13H2,1H3/b9-6+/t14-,16+/m1/s1.
What are the key properties of 1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one has a molecular weight of 328.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 166255507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).