(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid

C14H18FNO4S — CID 122105377

IUPAC(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H18FNO4S/c1-10-13(14(17)18)3-2-8-16(10)21(19,20)9-11-4-6-12(15)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3,(H,17,18)/t10-,13-/m1/s1
InChIKeyLBDKNBZZFZWHHK-ZWNOBZJWSA-N
MW315.37 g/mol
LogP1.84
Rot. Bonds4

About (2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105377) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122105377
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H18FNO4S/c1-10-13(14(17)18)3-2-8-16(10)21(19,20)9-11-4-6-12(15)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3,(H,17,18)/t10-,13-/m1/s1
InChIKeyLBDKNBZZFZWHHK-ZWNOBZJWSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122104938
(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid
CID 122105209
[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone
CID 110357734
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
(3R,8aS)-2-[(4-fluorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342101
(2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069646
(2R)-1-[(4-fluorophenyl)methylsulfonyl]-2-(4-methoxyphenyl)pyrrolidine
CID 32676827
(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105323
(2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid
CID 122104892
2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 20718917
(2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid
CID 122105232
(2S,3S)-2-methyl-1-(2-methylbutylsulfonyl)piperidine-3-carboxylic acid
CID 122105024

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid (CID 122105377) is (2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of (2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is LBDKNBZZFZWHHK-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-10-13(14(17)18)3-2-8-16(10)21(19,20)9-11-4-6-12(15)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3,(H,17,18)/t10-,13-/m1/s1.
What are the key properties of (2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).