(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol

C15H22N2O5 — CID 7998318

IUPAC(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCCC[C@H]2CO)c1
InChIInChI=1S/C15H22N2O5/c18-10-13-4-1-2-7-16(13)9-14(19)11-22-15-6-3-5-12(8-15)17(20)21/h3,5-6,8,13-14,18-19H,1-2,4,7,9-11H2/t13-,14-/m0/s1
InChIKeyRZQYBCXNCIZORR-KBPBESRZSA-N
MW310.35 g/mol
LogP1.18
Rot. Bonds7

About (2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol

(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 7998318) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID7998318
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCCC[C@H]2CO)c1
InChIInChI=1S/C15H22N2O5/c18-10-13-4-1-2-7-16(13)9-14(19)11-22-15-6-3-5-12(8-15)17(20)21/h3,5-6,8,13-14,18-19H,1-2,4,7,9-11H2/t13-,14-/m0/s1
InChIKeyRZQYBCXNCIZORR-KBPBESRZSA-N
XLogP1.18
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
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

(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 55462529
1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 111543563
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78814651
1-(4-chlorophenoxy)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-2-ol;hydrochloride
CID 44782330
1-(4-chlorophenoxy)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-2-ol chloride
CID 21236718
N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide
CID 46405930
1-(4-bromophenoxy)-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
CID 110921512
methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 7998324
1-(2-aminophenoxy)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 61406761

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol (CID 7998318) is (2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCCC[C@H]2CO)c1.
What is the InChIKey of (2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is RZQYBCXNCIZORR-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22N2O5/c18-10-13-4-1-2-7-16(13)9-14(19)11-22-15-6-3-5-12(8-15)17(20)21/h3,5-6,8,13-14,18-19H,1-2,4,7,9-11H2/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 310.35 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 7998318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).