(2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid

C19H27NO3 — CID 68604203

IUPAC(2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1ccccc1C(=O)N1CCC[C@@H](C(=O)O)[C@H]1CC(C)(C)C
InChIInChI=1S/C19H27NO3/c1-13-8-5-6-9-14(13)17(21)20-11-7-10-15(18(22)23)16(20)12-19(2,3)4/h5-6,8-9,15-16H,7,10-12H2,1-4H3,(H,22,23)/t15-,16-/m1/s1
InChIKeyINWMIRKELBUEQN-HZPDHXFCSA-N
MW317.43 g/mol
LogP3.74
Rot. Bonds3

About (2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid

(2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 68604203) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid
PubChem CID68604203
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1ccccc1C(=O)N1CCC[C@@H](C(=O)O)[C@H]1CC(C)(C)C
InChIInChI=1S/C19H27NO3/c1-13-8-5-6-9-14(13)17(21)20-11-7-10-15(18(22)23)16(20)12-19(2,3)4/h5-6,8-9,15-16H,7,10-12H2,1-4H3,(H,22,23)/t15-,16-/m1/s1
InChIKeyINWMIRKELBUEQN-HZPDHXFCSA-N
XLogP3.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
(2R,3R)-1-(2-hydroxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116461
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722414
cis-(1R,2S)-2-(2-methylbenzoyl)cyclopentane-1-carboxylic acid
CID 24722312
(2-methylphenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60979228
(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29339285
[(2S)-1-(2-methylbenzoyl)pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285877
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
(2-methylphenyl)-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776068

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid (CID 68604203) is (2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid is Cc1ccccc1C(=O)N1CCC[C@@H](C(=O)O)[C@H]1CC(C)(C)C.
What is the InChIKey of (2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is INWMIRKELBUEQN-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13-8-5-6-9-14(13)17(21)20-11-7-10-15(18(22)23)16(20)12-19(2,3)4/h5-6,8-9,15-16H,7,10-12H2,1-4H3,(H,22,23)/t15-,16-/m1/s1.
What are the key properties of (2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid?
(2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 68604203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).