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

C21H28FN3O — CID 143290696

IUPAC(3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one
SMILESC=C/C(CC1CCCN1C(=O)C[C@H](N)Cc1ccccc1F)=N\C=C/C
InChIInChI=1S/C21H28FN3O/c1-3-11-24-18(4-2)15-19-9-7-12-25(19)21(26)14-17(23)13-16-8-5-6-10-20(16)22/h3-6,8,10-11,17,19H,2,7,9,12-15,23H2,1H3/b11-3-,24-18+/t17-,19?/m1/s1
InChIKeyGJEBDXLHMUWJIU-ITHLWCMCSA-N
MW357.47 g/mol
LogP3.63
Rot. Bonds8

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

(3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 143290696) has the molecular formula C21H28FN3O and a molecular weight of 357.47 g/mol. Its IUPAC name is (3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one
PubChem CID143290696
Molecular FormulaC21H28FN3O
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name(3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one
SMILESC=C/C(CC1CCCN1C(=O)C[C@H](N)Cc1ccccc1F)=N\C=C/C
InChIInChI=1S/C21H28FN3O/c1-3-11-24-18(4-2)15-19-9-7-12-25(19)21(26)14-17(23)13-16-8-5-6-10-20(16)22/h3-6,8,10-11,17,19H,2,7,9,12-15,23H2,1H3/b11-3-,24-18+/t17-,19?/m1/s1
InChIKeyGJEBDXLHMUWJIU-ITHLWCMCSA-N
XLogP3.63
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.63
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 (3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one (CID 143290696) is (3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one is C=C/C(CC1CCCN1C(=O)C[C@H](N)Cc1ccccc1F)=N\C=C/C.
What is the InChIKey of (3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is GJEBDXLHMUWJIU-ITHLWCMCSA-N. The full InChI is InChI=1S/C21H28FN3O/c1-3-11-24-18(4-2)15-19-9-7-12-25(19)21(26)14-17(23)13-16-8-5-6-10-20(16)22/h3-6,8,10-11,17,19H,2,7,9,12-15,23H2,1H3/b11-3-,24-18+/t17-,19?/m1/s1.
What are the key properties of (3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one?
(3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 357.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2-fluorophenyl)-1-[2-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 143290696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).