(2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid

C17H23NO4 — CID 122116519

IUPAC(2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid
SMILESCOc1c(C)cc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1C
InChIInChI=1S/C17H23NO4/c1-10-8-13(9-11(2)15(10)22-4)16(19)18-7-5-6-14(12(18)3)17(20)21/h8-9,12,14H,5-7H2,1-4H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyHVWVMZJABRUXQF-JSGCOSHPSA-N
MW305.37 g/mol
LogP2.64
Rot. Bonds3

About (2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116519) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122116519
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid
SMILESCOc1c(C)cc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1C
InChIInChI=1S/C17H23NO4/c1-10-8-13(9-11(2)15(10)22-4)16(19)18-7-5-6-14(12(18)3)17(20)21/h8-9,12,14H,5-7H2,1-4H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyHVWVMZJABRUXQF-JSGCOSHPSA-N
XLogP2.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653
(2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122114903
[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 128965133
[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 129349776
2-[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-yl]acetic acid
CID 120684670
(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
(2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116551
(2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116544
(2R,3R)-1-(1H-indole-6-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116493
1-carbamoyl-2-methylpiperidine-3-carboxylic acid
CID 130961604
(2S,3S)-1-(2-fluoro-3-methoxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116483
2-[[1-(4-methoxy-3,5-dimethylbenzoyl)piperidin-4-yl]-methylamino]acetic acid
CID 138001992

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid (CID 122116519) is (2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid is COc1c(C)cc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1C.
What is the InChIKey of (2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is HVWVMZJABRUXQF-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H23NO4/c1-10-8-13(9-11(2)15(10)22-4)16(19)18-7-5-6-14(12(18)3)17(20)21/h8-9,12,14H,5-7H2,1-4H3,(H,20,21)/t12-,14-/m0/s1.
What are the key properties of (2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).