2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid

C17H22N2O5 — CID 75442327

IUPAC2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid
SMILESCc1c(C(=O)N2CCCC(C(C)(C)C(=O)O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-11-13(7-4-8-14(11)19(23)24)15(20)18-9-5-6-12(10-18)17(2,3)16(21)22/h4,7-8,12H,5-6,9-10H2,1-3H3,(H,21,22)
InChIKeyRSMXIDWXCSMDEN-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.87
Rot. Bonds4

About 2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid

2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid (PubChem CID 75442327) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid
PubChem CID75442327
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid
SMILESCc1c(C(=O)N2CCCC(C(C)(C)C(=O)O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-11-13(7-4-8-14(11)19(23)24)15(20)18-9-5-6-12(10-18)17(2,3)16(21)22/h4,7-8,12H,5-6,9-10H2,1-3H3,(H,21,22)
InChIKeyRSMXIDWXCSMDEN-UHFFFAOYSA-N
XLogP2.87
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.87
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

(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198634
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119395271
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116680816
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198806
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 31058739

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid (CID 75442327) is 2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid is Cc1c(C(=O)N2CCCC(C(C)(C)C(=O)O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid?
The InChIKey is RSMXIDWXCSMDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11-13(7-4-8-14(11)19(23)24)15(20)18-9-5-6-12(10-18)17(2,3)16(21)22/h4,7-8,12H,5-6,9-10H2,1-3H3,(H,21,22).
What are the key properties of 2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid?
2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid has a molecular weight of 334.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 75442327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).