2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol

C13H23N3O2 — CID 98156703

IUPAC2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN([C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C13H23N3O2/c17-8-7-15-3-5-16(6-4-15)13-11-2-1-10(9-11)12(13)14-18/h10-11,13,17-18H,1-9H2/b14-12-/t10-,11-,13-/m0/s1
InChIKeyZFIBVWVOPMQOBT-UIEAIMIQSA-N
MW253.35 g/mol
LogP0.22
Rot. Bonds3

About 2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol

2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol (PubChem CID 98156703) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol
PubChem CID98156703
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN([C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C13H23N3O2/c17-8-7-15-3-5-16(6-4-15)13-11-2-1-10(9-11)12(13)14-18/h10-11,13,17-18H,1-9H2/b14-12-/t10-,11-,13-/m0/s1
InChIKeyZFIBVWVOPMQOBT-UIEAIMIQSA-N
XLogP0.22
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.22
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol (CID 98156703) is 2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol is OCCN1CCN([C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol?
The InChIKey is ZFIBVWVOPMQOBT-UIEAIMIQSA-N. The full InChI is InChI=1S/C13H23N3O2/c17-8-7-15-3-5-16(6-4-15)13-11-2-1-10(9-11)12(13)14-18/h10-11,13,17-18H,1-9H2/b14-12-/t10-,11-,13-/m0/s1.
What are the key properties of 2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol?
2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol has a molecular weight of 253.35 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,2S,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 98156703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).