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

C18H23NO5S — CID 125148028

IUPAC(3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)C1
InChIInChI=1S/C18H23NO5S/c1-18(17(21)22)8-9-19(12-18)16(20)7-10-25(23,24)15-6-5-13-3-2-4-14(13)11-15/h5-6,11H,2-4,7-10,12H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyFZKOWPKGYDBETL-SFHVURJKSA-N
MW365.45 g/mol
LogP1.66
Rot. Bonds5

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

(3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 125148028) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is (3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID125148028
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)C1
InChIInChI=1S/C18H23NO5S/c1-18(17(21)22)8-9-19(12-18)16(20)7-10-25(23,24)15-6-5-13-3-2-4-14(13)11-15/h5-6,11H,2-4,7-10,12H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyFZKOWPKGYDBETL-SFHVURJKSA-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

3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589701
(3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid
CID 125130420
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one
CID 95248236
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propan-1-one
CID 112836004
7-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 127771837
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
CID 43330679
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)pentan-2-one
CID 64642185
3-methyl-1-[3-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256637
3-methyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256480
6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one
CID 64641999
3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid
CID 119233149
3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 125148028) is (3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)C1.
What is the InChIKey of (3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FZKOWPKGYDBETL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-18(17(21)22)8-9-19(12-18)16(20)7-10-25(23,24)15-6-5-13-3-2-4-14(13)11-15/h5-6,11H,2-4,7-10,12H2,1H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-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 (3S)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125148028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).