N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide

C20H20ClN3O5 — CID 9445334

IUPACN-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN3O5/c21-14-4-5-15(17(11-14)24(26)27)22-20(25)12-23-7-1-2-16(23)13-3-6-18-19(10-13)29-9-8-28-18/h3-6,10-11,16H,1-2,7-9,12H2,(H,22,25)/t16-/m1/s1
InChIKeyOKLKIURVVXMQTB-MRXNPFEDSA-N
MW417.85 g/mol
LogP3.80
Rot. Bonds5

About N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide

N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide (PubChem CID 9445334) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
PubChem CID9445334
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN3O5/c21-14-4-5-15(17(11-14)24(26)27)22-20(25)12-23-7-1-2-16(23)13-3-6-18-19(10-13)29-9-8-28-18/h3-6,10-11,16H,1-2,7-9,12H2,(H,22,25)/t16-/m1/s1
InChIKeyOKLKIURVVXMQTB-MRXNPFEDSA-N
XLogP3.80
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-chloro-4-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9445369
N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide
CID 55850231
N-(2-chloro-4-methylphenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444909
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 9434843
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9444757
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 51172225
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9445381
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9434621

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide (CID 9445334) is N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide is O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is OKLKIURVVXMQTB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c21-14-4-5-15(17(11-14)24(26)27)22-20(25)12-23-7-1-2-16(23)13-3-6-18-19(10-13)29-9-8-28-18/h3-6,10-11,16H,1-2,7-9,12H2,(H,22,25)/t16-/m1/s1.
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 417.85 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 9445334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).