4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol

C17H23N3O2 — CID 98156064

IUPAC4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol
SMILESO/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C17H23N3O2/c21-15-5-3-14(4-6-15)19-7-9-20(10-8-19)17-13-2-1-12(11-13)16(17)18-22/h3-6,12-13,17,21-22H,1-2,7-11H2/b18-16+/t12-,13+,17+/m0/s1
InChIKeyYQVVRRCDYXUSPE-MNYSTJCXSA-N
MW301.39 g/mol
LogP2.14
Rot. Bonds2

About 4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol

4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol (PubChem CID 98156064) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol
PubChem CID98156064
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol
SMILESO/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C17H23N3O2/c21-15-5-3-14(4-6-15)19-7-9-20(10-8-19)17-13-2-1-12(11-13)16(17)18-22/h3-6,12-13,17,21-22H,1-2,7-11H2/b18-16+/t12-,13+,17+/m0/s1
InChIKeyYQVVRRCDYXUSPE-MNYSTJCXSA-N
XLogP2.14
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.14
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 4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol (CID 98156064) is 4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol is O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of 4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol?
The InChIKey is YQVVRRCDYXUSPE-MNYSTJCXSA-N. The full InChI is InChI=1S/C17H23N3O2/c21-15-5-3-14(4-6-15)19-7-9-20(10-8-19)17-13-2-1-12(11-13)16(17)18-22/h3-6,12-13,17,21-22H,1-2,7-11H2/b18-16+/t12-,13+,17+/m0/s1.
What are the key properties of 4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol?
4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol has a molecular weight of 301.39 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol is sourced from PubChem (CID 98156064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).