(3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide

C15H19N3O5 — CID 8647924

IUPAC(3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide
SMILESCc1cc(OCC(=O)N2CCC[C@H](C(N)=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-10-7-12(4-5-13(10)18(21)22)23-9-14(19)17-6-2-3-11(8-17)15(16)20/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,16,20)/t11-/m0/s1
InChIKeyWCGNNYMTLZDCAZ-NSHDSACASA-N
MW321.33 g/mol
LogP1.01
Rot. Bonds5

About (3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide

(3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide (PubChem CID 8647924) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is (3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide
PubChem CID8647924
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide
SMILESCc1cc(OCC(=O)N2CCC[C@H](C(N)=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-10-7-12(4-5-13(10)18(21)22)23-9-14(19)17-6-2-3-11(8-17)15(16)20/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,16,20)/t11-/m0/s1
InChIKeyWCGNNYMTLZDCAZ-NSHDSACASA-N
XLogP1.01
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.01
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

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492472
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 124628173
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663
(3S)-1-[2-(3,5-dichlorophenoxy)acetyl]piperidine-3-carboxamide
CID 38895516
(3S)-1-[2-(5-fluoro-2-methylphenoxy)acetyl]piperidine-3-carboxamide
CID 99828110
N-(2-aminoethyl)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxamide
CID 119480111
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
1-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]piperidine-3-carboxamide
CID 78880932
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229141
2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8647892
3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
CID 8978225

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide (CID 8647924) is (3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide is Cc1cc(OCC(=O)N2CCC[C@H](C(N)=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide?
The InChIKey is WCGNNYMTLZDCAZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O5/c1-10-7-12(4-5-13(10)18(21)22)23-9-14(19)17-6-2-3-11(8-17)15(16)20/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,16,20)/t11-/m0/s1.
What are the key properties of (3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide?
(3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide has a molecular weight of 321.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 8647924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).