2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

C21H23Cl2N3O4 — CID 10074253

IUPAC2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-])[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C21H23Cl2N3O4/c1-24(21(28)10-15-9-17(22)18(23)11-19(15)26(29)30)20(14-5-3-2-4-6-14)13-25-8-7-16(27)12-25/h2-6,9,11,16,20,27H,7-8,10,12-13H2,1H3/t16-,20+/m0/s1
InChIKeyIHQSWCDVZMEUCF-OXJNMPFZSA-N
MW452.34 g/mol
LogP3.71
Rot. Bonds7

About 2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (PubChem CID 10074253) has the molecular formula C21H23Cl2N3O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
PubChem CID10074253
Molecular FormulaC21H23Cl2N3O4
Molecular Weight452.34 g/mol
Exact Mass451.11
IUPAC Name2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-])[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C21H23Cl2N3O4/c1-24(21(28)10-15-9-17(22)18(23)11-19(15)26(29)30)20(14-5-3-2-4-6-14)13-25-8-7-16(27)12-25/h2-6,9,11,16,20,27H,7-8,10,12-13H2,1H3/t16-,20+/m0/s1
InChIKeyIHQSWCDVZMEUCF-OXJNMPFZSA-N
XLogP3.71
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 57021853
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 18653199
2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride
CID 22941425
(3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol
CID 144767871
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 11304930
2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 67854423
2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 159694946
2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide
CID 123295734
2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 58689371
2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 67854380
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 11225796

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (CID 10074253) is 2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is CN(C(=O)Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-])[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of 2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The InChIKey is IHQSWCDVZMEUCF-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4/c1-24(21(28)10-15-9-17(22)18(23)11-19(15)26(29)30)20(14-5-3-2-4-6-14)13-25-8-7-16(27)12-25/h2-6,9,11,16,20,27H,7-8,10,12-13H2,1H3/t16-,20+/m0/s1.
What are the key properties of 2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide has a molecular weight of 452.34 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 10074253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).