2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol

C19H21N3O6 — CID 6556982

IUPAC2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol
SMILESCC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2O)N[C@@H](c2ccccc2O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O6/c1-19(2)17(21(25)26)15(11-7-3-5-9-13(11)23)20-16(18(19)22(27)28)12-8-4-6-10-14(12)24/h3-10,15-18,20,23-24H,1-2H3/t15-,16+,17+,18-
InChIKeyQWRZREMQSRFAAJ-FZDBZEDMSA-N
MW387.39 g/mol
LogP2.80
Rot. Bonds4

About 2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol

2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol (PubChem CID 6556982) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol.

Molecular Properties

Compound Name2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol
PubChem CID6556982
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol
SMILESCC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2O)N[C@@H](c2ccccc2O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O6/c1-19(2)17(21(25)26)15(11-7-3-5-9-13(11)23)20-16(18(19)22(27)28)12-8-4-6-10-14(12)24/h3-10,15-18,20,23-24H,1-2H3/t15-,16+,17+,18-
InChIKeyQWRZREMQSRFAAJ-FZDBZEDMSA-N
XLogP2.80
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol?
The IUPAC name of 2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol (CID 6556982) is 2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol.
What is the SMILES notation for 2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol?
The canonical SMILES for 2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol is CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2O)N[C@@H](c2ccccc2O)[C@H]1[N+](=O)[O-].
What is the InChIKey of 2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol?
The InChIKey is QWRZREMQSRFAAJ-FZDBZEDMSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-19(2)17(21(25)26)15(11-7-3-5-9-13(11)23)20-16(18(19)22(27)28)12-8-4-6-10-14(12)24/h3-10,15-18,20,23-24H,1-2H3/t15-,16+,17+,18-.
What are the key properties of 2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol?
2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol has a molecular weight of 387.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,5S,6S)-6-(2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol is sourced from PubChem (CID 6556982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).