benzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate

C19H18N2O5 — CID 2966812

IUPACbenzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O5/c22-18(15-9-4-5-10-16(15)21(24)25)20-12-6-11-17(20)19(23)26-13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2
InChIKeyASVJIMXEODKJGS-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.94
Rot. Bonds5

About benzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate

benzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 2966812) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is benzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate
PubChem CID2966812
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Namebenzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O5/c22-18(15-9-4-5-10-16(15)21(24)25)20-12-6-11-17(20)19(23)26-13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2
InChIKeyASVJIMXEODKJGS-UHFFFAOYSA-N
XLogP2.94
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate (CID 2966812) is benzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)C1CCCN1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of benzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is ASVJIMXEODKJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-18(15-9-4-5-10-16(15)21(24)25)20-12-6-11-17(20)19(23)26-13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2.
What are the key properties of benzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate?
benzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2-nitrobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 2966812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).