(3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide

C11H17N3O4 — CID 94200554

IUPAC(3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4/c1-6-2-3-7(10(12)15)5-13(6)11(16)8-4-9(8)14(17)18/h6-9H,2-5H2,1H3,(H2,12,15)/t6-,7+,8-,9+/m1/s1
InChIKeyKJNJSRXSYXDJDO-XAVMHZPKSA-N
MW255.27 g/mol
LogP-0.24
Rot. Bonds3

About (3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide

(3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide (PubChem CID 94200554) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide
PubChem CID94200554
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4/c1-6-2-3-7(10(12)15)5-13(6)11(16)8-4-9(8)14(17)18/h6-9H,2-5H2,1H3,(H2,12,15)/t6-,7+,8-,9+/m1/s1
InChIKeyKJNJSRXSYXDJDO-XAVMHZPKSA-N
XLogP-0.24
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide?
The IUPAC name of (3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide (CID 94200554) is (3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide is C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-].
What is the InChIKey of (3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide?
The InChIKey is KJNJSRXSYXDJDO-XAVMHZPKSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-6-2-3-7(10(12)15)5-13(6)11(16)8-4-9(8)14(17)18/h6-9H,2-5H2,1H3,(H2,12,15)/t6-,7+,8-,9+/m1/s1.
What are the key properties of (3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide?
(3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide has a molecular weight of 255.27 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 94200554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).