ethyl 3-hydroxyiminopyrrolidine-1-carboxylate

C7H12N2O3 — CID 71434528

IUPACethyl 3-hydroxyiminopyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NO)C1
InChIInChI=1S/C7H12N2O3/c1-2-12-7(10)9-4-3-6(5-9)8-11/h11H,2-5H2,1H3
InChIKeyLKVCDHFHKMBOMB-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.68
Rot. Bonds1

About ethyl 3-hydroxyiminopyrrolidine-1-carboxylate

ethyl 3-hydroxyiminopyrrolidine-1-carboxylate (PubChem CID 71434528) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl 3-hydroxyiminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxyiminopyrrolidine-1-carboxylate
PubChem CID71434528
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Nameethyl 3-hydroxyiminopyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NO)C1
InChIInChI=1S/C7H12N2O3/c1-2-12-7(10)9-4-3-6(5-9)8-11/h11H,2-5H2,1H3
InChIKeyLKVCDHFHKMBOMB-UHFFFAOYSA-N
XLogP0.68
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 70701179
ethyl 4-(carbamoylhydrazinylidene)piperidine-1-carboxylate
CID 3915088
ethyl 4-oxopiperidine-1-carboxylate;methane
CID 143127714
ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
CID 68704855
ethyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 23394084
ethyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 106316934
ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 69037044
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
ethyl 4-(pyridine-4-carbonylhydrazinylidene)piperidine-1-carboxylate
CID 5236956
ethyl azetidine-1-carboxylate
CID 14088501
diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
CID 92950874
ethyl 4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 13067814

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxyiminopyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-hydroxyiminopyrrolidine-1-carboxylate (CID 71434528) is ethyl 3-hydroxyiminopyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-hydroxyiminopyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-hydroxyiminopyrrolidine-1-carboxylate is CCOC(=O)N1CCC(=NO)C1.
What is the InChIKey of ethyl 3-hydroxyiminopyrrolidine-1-carboxylate?
The InChIKey is LKVCDHFHKMBOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-2-12-7(10)9-4-3-6(5-9)8-11/h11H,2-5H2,1H3.
What are the key properties of ethyl 3-hydroxyiminopyrrolidine-1-carboxylate?
ethyl 3-hydroxyiminopyrrolidine-1-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxyiminopyrrolidine-1-carboxylate is sourced from PubChem (CID 71434528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).