5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide

C14H19N3O4 — CID 94797085

IUPAC5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide
SMILESCNC(=O)c1cc(N2CCC[C@H](CO)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-15-14(19)12-7-11(4-5-13(12)17(20)21)16-6-2-3-10(8-16)9-18/h4-5,7,10,18H,2-3,6,8-9H2,1H3,(H,15,19)/t10-/m0/s1
InChIKeyBRPQZROHPVWLFQ-JTQLQIEISA-N
MW293.32 g/mol
LogP1.16
Rot. Bonds4

About 5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide

5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide (PubChem CID 94797085) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide
PubChem CID94797085
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide
SMILESCNC(=O)c1cc(N2CCC[C@H](CO)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-15-14(19)12-7-11(4-5-13(12)17(20)21)16-6-2-3-10(8-16)9-18/h4-5,7,10,18H,2-3,6,8-9H2,1H3,(H,15,19)/t10-/m0/s1
InChIKeyBRPQZROHPVWLFQ-JTQLQIEISA-N
XLogP1.16
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
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

[1-(4-methyl-3-nitrophenyl)piperidin-3-yl]methanol
CID 62910419
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 62062751
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
2-[1-(4-methyl-3-nitrophenyl)piperidin-3-yl]ethanol
CID 62912136
5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
CID 43176699
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 81137665
[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide?
The IUPAC name of 5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide (CID 94797085) is 5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide?
The canonical SMILES for 5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide is CNC(=O)c1cc(N2CCC[C@H](CO)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide?
The InChIKey is BRPQZROHPVWLFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O4/c1-15-14(19)12-7-11(4-5-13(12)17(20)21)16-6-2-3-10(8-16)9-18/h4-5,7,10,18H,2-3,6,8-9H2,1H3,(H,15,19)/t10-/m0/s1.
What are the key properties of 5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide?
5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide has a molecular weight of 293.32 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 94797085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).