ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate

C12H16N2O5 — CID 62028737

IUPACethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H16N2O5/c1-2-18-12(15)10-4-3-7-13(10)8-9-5-6-11(19-9)14(16)17/h5-6,10H,2-4,7-8H2,1H3
InChIKeyDHFHYXXMJXMBAM-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.72
Rot. Bonds5

About ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate

ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 62028737) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID62028737
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Nameethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H16N2O5/c1-2-18-12(15)10-4-3-7-13(10)8-9-5-6-11(19-9)14(16)17/h5-6,10H,2-4,7-8H2,1H3
InChIKeyDHFHYXXMJXMBAM-UHFFFAOYSA-N
XLogP1.72
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
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

tert-butyl (2R)-1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 115537650
ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate
CID 791307
ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62182448
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178
1-[(5-ethylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 65056029
ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 62892694
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
ethyl 1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 62028172
1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
CID 43764769
ethyl 1-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2-carboxylate
CID 62026673
ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate
CID 62011709
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate (CID 62028737) is ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is DHFHYXXMJXMBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-2-18-12(15)10-4-3-7-13(10)8-9-5-6-11(19-9)14(16)17/h5-6,10H,2-4,7-8H2,1H3.
What are the key properties of ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate?
ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 268.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62028737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).