ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate

C12H21N3O3 — CID 98157881

IUPACethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CCC/C2=N\O)CC1
InChIInChI=1S/C12H21N3O3/c1-2-18-12(16)15-8-6-14(7-9-15)11-5-3-4-10(11)13-17/h11,17H,2-9H2,1H3/b13-10+/t11-/m0/s1
InChIKeyGKZWZULLEAQWRI-CDDSVFCYSA-N
MW255.32 g/mol
LogP1.14
Rot. Bonds2

About ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate

ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate (PubChem CID 98157881) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate
PubChem CID98157881
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nameethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CCC/C2=N\O)CC1
InChIInChI=1S/C12H21N3O3/c1-2-18-12(16)15-8-6-14(7-9-15)11-5-3-4-10(11)13-17/h11,17H,2-9H2,1H3/b13-10+/t11-/m0/s1
InChIKeyGKZWZULLEAQWRI-CDDSVFCYSA-N
XLogP1.14
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 4-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)piperazine-1-carboxylate
CID 107877861
ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate
CID 98157899
ethyl azetidine-1-carboxylate
CID 14088501
(NZ)-N-[2-(4-methylpiperidin-1-yl)cyclododecylidene]hydroxylamine
CID 6027716
4-[(2Z)-2-hydroxyiminocyclododecyl]piperazine-1-carbaldehyde
CID 6023501
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 30148055
ethyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 71434528
ethyl 4-(cyclohexanecarbonyl)piperazine-1-carboxylate
CID 750615
ethyl 4-[(6-oxopiperidin-2-yl)methyl]piperazine-1-carboxylate
CID 167785062
ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 110400066

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate (CID 98157881) is ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@H]2CCC/C2=N\O)CC1.
What is the InChIKey of ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate?
The InChIKey is GKZWZULLEAQWRI-CDDSVFCYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-2-18-12(16)15-8-6-14(7-9-15)11-5-3-4-10(11)13-17/h11,17H,2-9H2,1H3/b13-10+/t11-/m0/s1.
What are the key properties of ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate?
ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate is sourced from PubChem (CID 98157881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).