N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide

C18H23N3O5 — CID 3406655

IUPACN-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide
SMILESO=C(NC1CCCC1)C(c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCCC1
InChIInChI=1S/C18H23N3O5/c22-18(19-12-5-1-2-6-12)17(20-7-3-4-8-20)13-9-15-16(26-11-25-15)10-14(13)21(23)24/h9-10,12,17H,1-8,11H2,(H,19,22)
InChIKeyLFAVGASHZDCQGC-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.52
Rot. Bonds5

About N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide

N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide (PubChem CID 3406655) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide
PubChem CID3406655
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC NameN-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide
SMILESO=C(NC1CCCC1)C(c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCCC1
InChIInChI=1S/C18H23N3O5/c22-18(19-12-5-1-2-6-12)17(20-7-3-4-8-20)13-9-15-16(26-11-25-15)10-14(13)21(23)24/h9-10,12,17H,1-8,11H2,(H,19,22)
InChIKeyLFAVGASHZDCQGC-UHFFFAOYSA-N
XLogP2.52
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.52
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'}

Analyze N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide (CID 3406655) is N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide is O=C(NC1CCCC1)C(c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCCC1.
What is the InChIKey of N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide?
The InChIKey is LFAVGASHZDCQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-18(19-12-5-1-2-6-12)17(20-7-3-4-8-20)13-9-15-16(26-11-25-15)10-14(13)21(23)24/h9-10,12,17H,1-8,11H2,(H,19,22).
What are the key properties of N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide?
N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide has a molecular weight of 361.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 3406655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).