4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid

C14H16N2O6 — CID 120687960

IUPAC4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(O)(C(=O)O)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O6/c1-9-6-10(8-11(7-9)16(21)22)12(17)15-4-2-14(20,3-5-15)13(18)19/h6-8,20H,2-5H2,1H3,(H,18,19)
InChIKeyWHCASNXJCANQDO-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.95
Rot. Bonds3

About 4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid

4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid (PubChem CID 120687960) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid
PubChem CID120687960
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(O)(C(=O)O)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O6/c1-9-6-10(8-11(7-9)16(21)22)12(17)15-4-2-14(20,3-5-15)13(18)19/h6-8,20H,2-5H2,1H3,(H,18,19)
InChIKeyWHCASNXJCANQDO-UHFFFAOYSA-N
XLogP0.95
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.95
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-(3-chloro-5-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 120528177
4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119252038
(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
CID 113396275
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123254
3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 120549983
4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
4-hydroxy-1-(4-methoxy-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119251933
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
4-hydroxy-1-(5-methylfuran-3-carbonyl)piperidine-4-carboxylic acid
CID 139013318
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid (CID 120687960) is 4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid is Cc1cc(C(=O)N2CCC(O)(C(=O)O)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid?
The InChIKey is WHCASNXJCANQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-9-6-10(8-11(7-9)16(21)22)12(17)15-4-2-14(20,3-5-15)13(18)19/h6-8,20H,2-5H2,1H3,(H,18,19).
What are the key properties of 4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid?
4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(3-methyl-5-nitrobenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 120687960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).