(3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid

C16H21NO5S — CID 125145711

IUPAC(3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccccc1C(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H21NO5S/c1-11(2)23(21,22)14-8-4-3-7-13(14)15(18)17-9-5-6-12(10-17)16(19)20/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyMRPWKFLNZFVLQS-GFCCVEGCSA-N
MW339.41 g/mol
LogP1.81
Rot. Bonds4

About (3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid

(3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 125145711) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is (3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
PubChem CID125145711
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name(3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccccc1C(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H21NO5S/c1-11(2)23(21,22)14-8-4-3-7-13(14)15(18)17-9-5-6-12(10-17)16(19)20/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyMRPWKFLNZFVLQS-GFCCVEGCSA-N
XLogP1.81
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 119112070
1-[2-(propan-2-ylamino)benzoyl]piperidine-3-carboxylic acid
CID 171389822
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
(3R)-1-(2-benzoylbenzoyl)piperidine-3-carboxylic acid
CID 97233562
(3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid
CID 119174076
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658
(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671
1-(2-phenoxybenzoyl)piperidine-3-carboxylic acid
CID 45429227
(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 81125596
1-(2-benzylbenzoyl)piperidine-3-carboxylic acid
CID 45429245
(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid (CID 125145711) is (3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid is CC(C)S(=O)(=O)c1ccccc1C(=O)N1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is MRPWKFLNZFVLQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11(2)23(21,22)14-8-4-3-7-13(14)15(18)17-9-5-6-12(10-17)16(19)20/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid?
(3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 125145711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).