(3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide

C12H15N3O5 — CID 94200834

IUPAC(3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H15N3O5/c1-7-2-3-8(11(13)16)6-14(7)12(17)9-4-5-10(20-9)15(18)19/h4-5,7-8H,2-3,6H2,1H3,(H2,13,16)/t7-,8+/m1/s1
InChIKeyYWQHLJWWGRPDIR-SFYZADRCSA-N
MW281.27 g/mol
LogP0.91
Rot. Bonds3

About (3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide

(3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide (PubChem CID 94200834) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is (3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide
PubChem CID94200834
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name(3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H15N3O5/c1-7-2-3-8(11(13)16)6-14(7)12(17)9-4-5-10(20-9)15(18)19/h4-5,7-8H,2-3,6H2,1H3,(H2,13,16)/t7-,8+/m1/s1
InChIKeyYWQHLJWWGRPDIR-SFYZADRCSA-N
XLogP0.91
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2R)-2-methylpiperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 755150
(2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone
CID 90512014
1-[4-(chloromethyl)benzoyl]-6-methylpiperidine-3-carboxamide
CID 60948058
(3S,6S)-6-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-3-carboxamide
CID 51957116
(3R,6S)-6-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-3-carboxamide
CID 51957118
methyl 1-(5-nitrofuran-2-carbonyl)piperidine-2-carboxylate
CID 115280144
(3R,6R)-6-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine-3-carboxamide
CID 95585010
(3S,6R)-6-methyl-1-[(1R,2S)-2-nitrocyclopropanecarbonyl]piperidine-3-carboxamide
CID 94200554
6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid
CID 122113590
(3S,6R)-1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95584966
[2-(1-aminoethyl)morpholin-4-yl]-(5-nitrofuran-2-yl)methanone
CID 81484873
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide (CID 94200834) is (3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide is C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is YWQHLJWWGRPDIR-SFYZADRCSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-7-2-3-8(11(13)16)6-14(7)12(17)9-4-5-10(20-9)15(18)19/h4-5,7-8H,2-3,6H2,1H3,(H2,13,16)/t7-,8+/m1/s1.
What are the key properties of (3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide?
(3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 281.27 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 94200834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).