methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate

C14H18N2O5 — CID 80743999

IUPACmethyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCCOc1cc(N2CCCC2C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-3-21-12-8-10(7-11(9-12)16(18)19)15-6-4-5-13(15)14(17)20-2/h7-9,13H,3-6H2,1-2H3
InChIKeyXJOWHHBLIGPMSU-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.14
Rot. Bonds5

About methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate

methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate (PubChem CID 80743999) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate
PubChem CID80743999
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCCOc1cc(N2CCCC2C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-3-21-12-8-10(7-11(9-12)16(18)19)15-6-4-5-13(15)14(17)20-2/h7-9,13H,3-6H2,1-2H3
InChIKeyXJOWHHBLIGPMSU-UHFFFAOYSA-N
XLogP2.14
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.14
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

methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 112649676
3-[1-(3-ethoxy-5-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 80744420
ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate
CID 115981674
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
[1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol
CID 80743982
1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid
CID 80737855
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
CID 80744489
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
N-(3-ethoxy-5-nitrophenyl)-1-methylpiperidin-3-amine
CID 80724323
carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 91262224
1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine
CID 82994311

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate (CID 80743999) is methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate is CCOc1cc(N2CCCC2C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate?
The InChIKey is XJOWHHBLIGPMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-21-12-8-10(7-11(9-12)16(18)19)15-6-4-5-13(15)14(17)20-2/h7-9,13H,3-6H2,1-2H3.
What are the key properties of methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate?
methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 80743999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).