ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate

C14H23N3O3 — CID 98157899

IUPACethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C14H23N3O3/c1-2-20-14(18)17-7-5-16(6-8-17)13-11-4-3-10(9-11)12(13)15-19/h10-11,13,19H,2-9H2,1H3/b15-12-/t10-,11-,13+/m0/s1
InChIKeyALCHYENEIWGTJQ-DGNDVIFTSA-N
MW281.36 g/mol
LogP1.39
Rot. Bonds2

About ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate

ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate (PubChem CID 98157899) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate
PubChem CID98157899
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nameethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C14H23N3O3/c1-2-20-14(18)17-7-5-16(6-8-17)13-11-4-3-10(9-11)12(13)15-19/h10-11,13,19H,2-9H2,1H3/b15-12-/t10-,11-,13+/m0/s1
InChIKeyALCHYENEIWGTJQ-DGNDVIFTSA-N
XLogP1.39
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.39
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'}

Analyze ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-(3-hydroxyimino-2-bicyclo[2.2.1]heptanyl)piperidine-4-carboxamide
CID 4674677
ethyl 2-[[(1S,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]acetate
CID 98156203
ethyl 4-[(1S,2E)-2-hydroxyiminocyclopentyl]piperazine-1-carboxylate
CID 98157881
(NE)-N-[3-(2-ethylpiperidin-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 6084700
ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate
CID 74049177
ethyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 30148055
ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799183
ethyl 2-(4-cyclopropylpiperazin-1-yl)-2-oxoacetate
CID 61443814
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate
CID 11919231
ethyl 4-carbamoylpiperazine-1-carboxylate
CID 82076471
ethyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074649
ethyl azetidine-1-carboxylate
CID 14088501

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate (CID 98157899) is ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate?
The InChIKey is ALCHYENEIWGTJQ-DGNDVIFTSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-2-20-14(18)17-7-5-16(6-8-17)13-11-4-3-10(9-11)12(13)15-19/h10-11,13,19H,2-9H2,1H3/b15-12-/t10-,11-,13+/m0/s1.
What are the key properties of ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate?
ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboxylate is sourced from PubChem (CID 98157899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).