butyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate

C15H19ClN2O5 — CID 164584259

IUPACbutyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2cc(Cl)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H19ClN2O5/c1-2-3-6-22-15(19)17-5-4-13(10-17)23-14-8-11(16)7-12(9-14)18(20)21/h7-9,13H,2-6,10H2,1H3
InChIKeyCPYXNYMRLFMEQV-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.64
Rot. Bonds6

About butyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate

butyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate (PubChem CID 164584259) has the molecular formula C15H19ClN2O5 and a molecular weight of 342.78 g/mol. Its IUPAC name is butyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate
PubChem CID164584259
Molecular FormulaC15H19ClN2O5
Molecular Weight342.78 g/mol
Exact Mass342.10
IUPAC Namebutyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2cc(Cl)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H19ClN2O5/c1-2-3-6-22-15(19)17-5-4-13(10-17)23-14-8-11(16)7-12(9-14)18(20)21/h7-9,13H,2-6,10H2,1H3
InChIKeyCPYXNYMRLFMEQV-UHFFFAOYSA-N
XLogP3.64
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of butyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate (CID 164584259) is butyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCC(Oc2cc(Cl)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of butyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate?
The InChIKey is CPYXNYMRLFMEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O5/c1-2-3-6-22-15(19)17-5-4-13(10-17)23-14-8-11(16)7-12(9-14)18(20)21/h7-9,13H,2-6,10H2,1H3.
What are the key properties of butyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate?
butyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate has a molecular weight of 342.78 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-chloro-5-nitrophenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164584259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).