(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide

C13H15N3O5 — CID 81119591

IUPAC(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)[C@@H]1CCCNC1
InChIInChI=1S/C13H15N3O5/c17-13(8-2-1-3-14-6-8)15-9-4-11-12(21-7-20-11)5-10(9)16(18)19/h4-5,8,14H,1-3,6-7H2,(H,15,17)/t8-/m1/s1
InChIKeyAUPFTQYRUXILRN-MRVPVSSYSA-N
MW293.28 g/mol
LogP1.26
Rot. Bonds3

About (3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide

(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide (PubChem CID 81119591) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide
PubChem CID81119591
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)[C@@H]1CCCNC1
InChIInChI=1S/C13H15N3O5/c17-13(8-2-1-3-14-6-8)15-9-4-11-12(21-7-20-11)5-10(9)16(18)19/h4-5,8,14H,1-3,6-7H2,(H,15,17)/t8-/m1/s1
InChIKeyAUPFTQYRUXILRN-MRVPVSSYSA-N
XLogP1.26
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.26
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

N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide
CID 63005687
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
(3R)-N-(4-bromo-2-nitrophenyl)piperidine-3-carboxamide
CID 81124120
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine
CID 79724723
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941700
(3S)-N-(4-ethyl-3-nitrophenyl)piperidine-3-carboxamide
CID 81124426
N-(6-nitro-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxamide
CID 43703693
N-(3-chloro-4-nitrophenyl)piperidine-3-carboxamide
CID 82864995
N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 103145465
(3S)-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 29294269
cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 177352316
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide (CID 81119591) is (3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide is O=C(Nc1cc2c(cc1[N+](=O)[O-])OCO2)[C@@H]1CCCNC1.
What is the InChIKey of (3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide?
The InChIKey is AUPFTQYRUXILRN-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15N3O5/c17-13(8-2-1-3-14-6-8)15-9-4-11-12(21-7-20-11)5-10(9)16(18)19/h4-5,8,14H,1-3,6-7H2,(H,15,17)/t8-/m1/s1.
What are the key properties of (3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide?
(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide has a molecular weight of 293.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide is sourced from PubChem (CID 81119591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).