N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide

C21H23Cl2N5O — CID 121348073

IUPACN-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](N=[N+]=[N-])C1)c1ccccc1
InChIInChI=1S/C21H23Cl2N5O/c1-27(21(29)12-15-7-8-18(22)19(23)11-15)20(16-5-3-2-4-6-16)14-28-10-9-17(13-28)25-26-24/h2-8,11,17,20H,9-10,12-14H2,1H3/t17-,20+/m0/s1
InChIKeyNVGWIEISYYFZDX-FXAWDEMLSA-N
MW432.36 g/mol
LogP5.12
Rot. Bonds7

About N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide

N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 121348073) has the molecular formula C21H23Cl2N5O and a molecular weight of 432.36 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
PubChem CID121348073
Molecular FormulaC21H23Cl2N5O
Molecular Weight432.36 g/mol
Exact Mass431.13
IUPAC NameN-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](N=[N+]=[N-])C1)c1ccccc1
InChIInChI=1S/C21H23Cl2N5O/c1-27(21(29)12-15-7-8-18(22)19(23)11-15)20(16-5-3-2-4-6-16)14-28-10-9-17(13-28)25-26-24/h2-8,11,17,20H,9-10,12-14H2,1H3/t17-,20+/m0/s1
InChIKeyNVGWIEISYYFZDX-FXAWDEMLSA-N
XLogP5.12
TPSA72.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
CID 121348107
2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid
CID 159839139
2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide
CID 123295734
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid
CID 121348059
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 163856540
2-(3,4-dichlorophenyl)-N-[(1S)-2-(3-fluoro-3-methylpyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 121357537
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084
5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 144767919
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 121447783
2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyethoxy)phenyl]-2-(3-hydroxypyrrolidin-1-yl)ethyl]-N-methylacetamide
CID 123155150

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The IUPAC name of N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 121348073) is N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](N=[N+]=[N-])C1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The InChIKey is NVGWIEISYYFZDX-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H23Cl2N5O/c1-27(21(29)12-15-7-8-18(22)19(23)11-15)20(16-5-3-2-4-6-16)14-28-10-9-17(13-28)25-26-24/h2-8,11,17,20H,9-10,12-14H2,1H3/t17-,20+/m0/s1.
What are the key properties of N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 432.36 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is sourced from PubChem (CID 121348073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).