(2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid

C17H22N2O5S — CID 122105008

IUPAC(2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)C1CN(C(=O)c2ccccc2)C1
InChIInChI=1S/C17H22N2O5S/c1-12-15(17(21)22)8-5-9-19(12)25(23,24)14-10-18(11-14)16(20)13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,21,22)/t12-,15-/m1/s1
InChIKeyNPJBYFDHXPXJMN-IUODEOHRSA-N
MW366.44 g/mol
LogP1.03
Rot. Bonds4

About (2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105008) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122105008
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name(2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)C1CN(C(=O)c2ccccc2)C1
InChIInChI=1S/C17H22N2O5S/c1-12-15(17(21)22)8-5-9-19(12)25(23,24)14-10-18(11-14)16(20)13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,21,22)/t12-,15-/m1/s1
InChIKeyNPJBYFDHXPXJMN-IUODEOHRSA-N
XLogP1.03
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzoylpiperidine-3-sulfonyl chloride
CID 75480400
phenyl-(3-pyrrolidin-1-ylsulfonylpiperidin-1-yl)methanone
CID 75474346
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104966
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105449
(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105236
(2R,3R)-1-(4-benzamidobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115249
(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104913
(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377
(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
(3-morpholin-4-ylsulfonylpiperidin-1-yl)-phenylmethanone
CID 75473929
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122105008) is (2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)C1CN(C(=O)c2ccccc2)C1.
What is the InChIKey of (2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is NPJBYFDHXPXJMN-IUODEOHRSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-12-15(17(21)22)8-5-9-19(12)25(23,24)14-10-18(11-14)16(20)13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,21,22)/t12-,15-/m1/s1.
What are the key properties of (2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).