3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one

C22H30FN3O — CID 143290676

IUPAC3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESC=C/C(CC1CCCN1C(=O)CC(N)Cc1ccccc1F)=N\C=C/CC
InChIInChI=1S/C22H30FN3O/c1-3-5-12-25-19(4-2)16-20-10-8-13-26(20)22(27)15-18(24)14-17-9-6-7-11-21(17)23/h4-7,9,11-12,18,20H,2-3,8,10,13-16,24H2,1H3/b12-5-,25-19+
InChIKeyLUOULZKKKULTJQ-CRSRMQEPSA-N
MW371.50 g/mol
LogP4.02
Rot. Bonds9

About 3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one

3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one (PubChem CID 143290676) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is 3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
PubChem CID143290676
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESC=C/C(CC1CCCN1C(=O)CC(N)Cc1ccccc1F)=N\C=C/CC
InChIInChI=1S/C22H30FN3O/c1-3-5-12-25-19(4-2)16-20-10-8-13-26(20)22(27)15-18(24)14-17-9-6-7-11-21(17)23/h4-7,9,11-12,18,20H,2-3,8,10,13-16,24H2,1H3/b12-5-,25-19+
InChIKeyLUOULZKKKULTJQ-CRSRMQEPSA-N
XLogP4.02
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2-fluoro-2-methylpropanamide
CID 45101722
(3R)-3-amino-4-phenyl-1-pyrrolidin-1-ylbutan-1-one
CID 16736383
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2,2-difluoro-N-methylpropanamide
CID 45269274
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-N-methylpivalamide
CID 45271813
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)pivalamide
CID 45273602
3-(2,5-difluorophenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propanamide
CID 51096124
4-(3-Fluorophenyl)-1-(2-methylpropanoyl)-N-(propan-2-YL)pyrrolidine-3-carboxamide
CID 86771871
N-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}-2-(3-fluorophenyl)acetamide
CID 91922778
4-(4-fluorophenyl)-N-(2-(1-methylpyrrolidin-2-yl)ethyl)butanamide
CID 155804015
5-[2-(Allylamino)ethyl]-1-[2-(4-fluorophenyl)ethyl]-2-pyrrolidinone
CID 45187558
5-[2-(Allylamino)ethyl]-1-[2-(2-fluorophenyl)ethyl]-2-pyrrolidinone
CID 45220574
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 132283703

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of 3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one (CID 143290676) is 3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for 3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one is C=C/C(CC1CCCN1C(=O)CC(N)Cc1ccccc1F)=N\C=C/CC.
What is the InChIKey of 3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The InChIKey is LUOULZKKKULTJQ-CRSRMQEPSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-3-5-12-25-19(4-2)16-20-10-8-13-26(20)22(27)15-18(24)14-17-9-6-7-11-21(17)23/h4-7,9,11-12,18,20H,2-3,8,10,13-16,24H2,1H3/b12-5-,25-19+.
What are the key properties of 3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one has a molecular weight of 371.50 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-[2-[(Z)-but-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 143290676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).