(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol

C14H18N2O5 — CID 51565621

IUPAC(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
SMILESO=[N+]([O-])c1cc2c(c(CN3CCC[C@H](O)C3)c1)OCOC2
InChIInChI=1S/C14H18N2O5/c17-13-2-1-3-15(7-13)6-10-4-12(16(18)19)5-11-8-20-9-21-14(10)11/h4-5,13,17H,1-3,6-9H2/t13-/m0/s1
InChIKeyHGYZNBYSTHVBDB-ZDUSSCGKSA-N
MW294.31 g/mol
LogP1.42
Rot. Bonds3

About (3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol

(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol (PubChem CID 51565621) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
PubChem CID51565621
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
SMILESO=[N+]([O-])c1cc2c(c(CN3CCC[C@H](O)C3)c1)OCOC2
InChIInChI=1S/C14H18N2O5/c17-13-2-1-3-15(7-13)6-10-4-12(16(18)19)5-11-8-20-9-21-14(10)11/h4-5,13,17H,1-3,6-9H2/t13-/m0/s1
InChIKeyHGYZNBYSTHVBDB-ZDUSSCGKSA-N
XLogP1.42
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
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

(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 51565111
ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate
CID 51564633
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47006679
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 42541957
N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide
CID 33103415
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24618047
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 17494381
3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 86909004
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol (CID 51565621) is (3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol is O=[N+]([O-])c1cc2c(c(CN3CCC[C@H](O)C3)c1)OCOC2.
What is the InChIKey of (3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol?
The InChIKey is HGYZNBYSTHVBDB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-13-2-1-3-15(7-13)6-10-4-12(16(18)19)5-11-8-20-9-21-14(10)11/h4-5,13,17H,1-3,6-9H2/t13-/m0/s1.
What are the key properties of (3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol?
(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol has a molecular weight of 294.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 51565621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).