(3R,4R)-1-benzyl-3-nitropiperidin-4-ol

C12H16N2O3 — CID 11020873

IUPAC(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
SMILESO=[N+]([O-])[C@@H]1CN(Cc2ccccc2)CC[C@H]1O
InChIInChI=1S/C12H16N2O3/c15-12-6-7-13(9-11(12)14(16)17)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2/t11-,12-/m1/s1
InChIKeyCIIOEDHIYZAKQM-VXGBXAGGSA-N
MW236.27 g/mol
LogP0.90
Rot. Bonds3

About (3R,4R)-1-benzyl-3-nitropiperidin-4-ol

(3R,4R)-1-benzyl-3-nitropiperidin-4-ol (PubChem CID 11020873) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-3-nitropiperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
PubChem CID11020873
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
SMILESO=[N+]([O-])[C@@H]1CN(Cc2ccccc2)CC[C@H]1O
InChIInChI=1S/C12H16N2O3/c15-12-6-7-13(9-11(12)14(16)17)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2/t11-,12-/m1/s1
InChIKeyCIIOEDHIYZAKQM-VXGBXAGGSA-N
XLogP0.90
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-methyl-4-nitroazepan-3-ol
CID 11680540
(3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride
CID 66606359
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777252
(3S,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
sodium (3S,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 68688042
1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
CID 89456766
1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338
1-benzyl-3-ethylpiperidin-4-ol
CID 23003710
1-[(3S)-1-benzylpyrrolidin-3-yl]-2-chloroethanone
CID 164769335
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589
1-benzyl-3-methoxypiperidin-4-ol
CID 54277205

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-3-nitropiperidin-4-ol?
The IUPAC name of (3R,4R)-1-benzyl-3-nitropiperidin-4-ol (CID 11020873) is (3R,4R)-1-benzyl-3-nitropiperidin-4-ol.
What is the SMILES notation for (3R,4R)-1-benzyl-3-nitropiperidin-4-ol?
The canonical SMILES for (3R,4R)-1-benzyl-3-nitropiperidin-4-ol is O=[N+]([O-])[C@@H]1CN(Cc2ccccc2)CC[C@H]1O.
What is the InChIKey of (3R,4R)-1-benzyl-3-nitropiperidin-4-ol?
The InChIKey is CIIOEDHIYZAKQM-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-12-6-7-13(9-11(12)14(16)17)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2/t11-,12-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-3-nitropiperidin-4-ol?
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol has a molecular weight of 236.27 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-3-nitropiperidin-4-ol is sourced from PubChem (CID 11020873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).