ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate

C17H22N2O6 — CID 51564633

IUPACethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1
InChIInChI=1S/C17H22N2O6/c1-2-24-17(20)12-4-3-5-18(8-12)9-13-6-15(19(21)22)7-14-10-23-11-25-16(13)14/h6-7,12H,2-5,8-11H2,1H3/t12-/m1/s1
InChIKeyBFRCNYOZGYSICN-GFCCVEGCSA-N
MW350.37 g/mol
LogP2.24
Rot. Bonds5

About ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate (PubChem CID 51564633) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate
PubChem CID51564633
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Nameethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1
InChIInChI=1S/C17H22N2O6/c1-2-24-17(20)12-4-3-5-18(8-12)9-13-6-15(19(21)22)7-14-10-23-11-25-16(13)14/h6-7,12H,2-5,8-11H2,1H3/t12-/m1/s1
InChIKeyBFRCNYOZGYSICN-GFCCVEGCSA-N
XLogP2.24
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
CID 51565621
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47006679
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050
1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate
CID 9478017
(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
N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 42541957
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2412523
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2079488

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate (CID 51564633) is ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1.
What is the InChIKey of ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate?
The InChIKey is BFRCNYOZGYSICN-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-2-24-17(20)12-4-3-5-18(8-12)9-13-6-15(19(21)22)7-14-10-23-11-25-16(13)14/h6-7,12H,2-5,8-11H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 51564633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).