(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol

C13H18N2O5 — CID 67509941

IUPAC(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol
SMILESO=[N+]([O-])c1ccc(CN2C[C@H](CO)[C@@H](O)[C@H](O)C2)cc1
InChIInChI=1S/C13H18N2O5/c16-8-10-6-14(7-12(17)13(10)18)5-9-1-3-11(4-2-9)15(19)20/h1-4,10,12-13,16-18H,5-8H2/t10-,12-,13-/m1/s1
InChIKeyPUVBDYZJWIEJKE-RAIGVLPGSA-N
MW282.30 g/mol
LogP-0.26
Rot. Bonds4

About (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol

(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol (PubChem CID 67509941) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol
PubChem CID67509941
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol
SMILESO=[N+]([O-])c1ccc(CN2C[C@H](CO)[C@@H](O)[C@H](O)C2)cc1
InChIInChI=1S/C13H18N2O5/c16-8-10-6-14(7-12(17)13(10)18)5-9-1-3-11(4-2-9)15(19)20/h1-4,10,12-13,16-18H,5-8H2/t10-,12-,13-/m1/s1
InChIKeyPUVBDYZJWIEJKE-RAIGVLPGSA-N
XLogP-0.26
TPSA107.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(3R,4R,5R)-5-(hydroxymethyl)-1-[(3-nitrophenyl)methyl]piperidine-3,4-diol
CID 51357315
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077
(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidine-3,4-diol
CID 67508584
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
(3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
CID 70294835
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
(3S,4S,5S)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
CID 70297572
[4-[(4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 79833713
1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol
CID 75631751
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 51557271
3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol
CID 71855037

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol?
The IUPAC name of (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol (CID 67509941) is (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol?
The canonical SMILES for (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol is O=[N+]([O-])c1ccc(CN2C[C@H](CO)[C@@H](O)[C@H](O)C2)cc1.
What is the InChIKey of (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol?
The InChIKey is PUVBDYZJWIEJKE-RAIGVLPGSA-N. The full InChI is InChI=1S/C13H18N2O5/c16-8-10-6-14(7-12(17)13(10)18)5-9-1-3-11(4-2-9)15(19)20/h1-4,10,12-13,16-18H,5-8H2/t10-,12-,13-/m1/s1.
What are the key properties of (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol?
(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol has a molecular weight of 282.30 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol is sourced from PubChem (CID 67509941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).