(3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid

C18H23NO5S — CID 125130420

IUPAC(3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)C1
InChIInChI=1S/C18H23NO5S/c20-17(19-9-2-5-15(12-19)18(21)22)8-10-25(23,24)16-7-6-13-3-1-4-14(13)11-16/h6-7,11,15H,1-5,8-10,12H2,(H,21,22)/t15-/m1/s1
InChIKeyGAAAJVBXKGMBFF-OAHLLOKOSA-N
MW365.45 g/mol
LogP1.66
Rot. Bonds5

About (3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid

(3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 125130420) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is (3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid
PubChem CID125130420
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)C1
InChIInChI=1S/C18H23NO5S/c20-17(19-9-2-5-15(12-19)18(21)22)8-10-25(23,24)16-7-6-13-3-1-4-14(13)11-16/h6-7,11,15H,1-5,8-10,12H2,(H,21,22)/t15-/m1/s1
InChIKeyGAAAJVBXKGMBFF-OAHLLOKOSA-N
XLogP1.66
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CCK-A receptor inhibitor 1
CID 9956704
(4R)-4-[4-(4-fluorosulfanylphenyl)phenyl]sulfonyl-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 144434765
5-(Dipentylamino)-5-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)pentanoic acid
CID 44210277
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4,4-difluoropiperidine-3-carboxylic acid
CID 138042043
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5,5-difluoropiperidine-3-carboxylic acid
CID 166267318
(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
CID 132012
4-[(3,4-Dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
CID 10550959
1-(2-Naphthalen-2-ylsulfonylprop-2-enyl)piperidine-3-carboxylic acid
CID 56620552
5-[3-Methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate
CID 67877391
CID 88948657
CID 88948657
(4R)-5-(dipropylamino)-4-[(4-methylphenyl)sulfonylmethyl]-5-oxopentanoic acid
CID 157361544
(4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
CID 6336147

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid (CID 125130420) is (3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)C1.
What is the InChIKey of (3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is GAAAJVBXKGMBFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23NO5S/c20-17(19-9-2-5-15(12-19)18(21)22)8-10-25(23,24)16-7-6-13-3-1-4-14(13)11-16/h6-7,11,15H,1-5,8-10,12H2,(H,21,22)/t15-/m1/s1.
What are the key properties of (3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid?
(3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 125130420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).