4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide

C13H17N3O3 — CID 7831848

IUPAC4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESC[C@H]1CCCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O3/c1-9-3-2-6-15(8-9)11-5-4-10(13(14)17)7-12(11)16(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H2,14,17)/t9-/m0/s1
InChIKeyFPUWECIOKZMWDX-VIFPVBQESA-N
MW263.30 g/mol
LogP1.93
Rot. Bonds3

About 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide

4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide (PubChem CID 7831848) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
PubChem CID7831848
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESC[C@H]1CCCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O3/c1-9-3-2-6-15(8-9)11-5-4-10(13(14)17)7-12(11)16(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H2,14,17)/t9-/m0/s1
InChIKeyFPUWECIOKZMWDX-VIFPVBQESA-N
XLogP1.93
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.93
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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Related Compounds

N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613
(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7901062
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753854
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 124838931
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43016206

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The IUPAC name of 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide (CID 7831848) is 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The canonical SMILES for 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide is C[C@H]1CCCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The InChIKey is FPUWECIOKZMWDX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-3-2-6-15(8-9)11-5-4-10(13(14)17)7-12(11)16(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H2,14,17)/t9-/m0/s1.
What are the key properties of 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide has a molecular weight of 263.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 7831848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).