(3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid

C16H21NO4S — CID 122103739

IUPAC(3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)CC2Cc3ccccc3C2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21NO4S/c1-11-8-17(9-15(11)16(18)19)22(20,21)10-12-6-13-4-2-3-5-14(13)7-12/h2-5,11-12,15H,6-10H2,1H3,(H,18,19)/t11-,15-/m1/s1
InChIKeyOKSMLJWDUPAXHN-IAQYHMDHSA-N
MW323.41 g/mol
LogP1.38
Rot. Bonds4

About (3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103739) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103739
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)CC2Cc3ccccc3C2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21NO4S/c1-11-8-17(9-15(11)16(18)19)22(20,21)10-12-6-13-4-2-3-5-14(13)7-12/h2-5,11-12,15H,6-10H2,1H3,(H,18,19)/t11-,15-/m1/s1
InChIKeyOKSMLJWDUPAXHN-IAQYHMDHSA-N
XLogP1.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 122103739) is (3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)CC2Cc3ccccc3C2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OKSMLJWDUPAXHN-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-11-8-17(9-15(11)16(18)19)22(20,21)10-12-6-13-4-2-3-5-14(13)7-12/h2-5,11-12,15H,6-10H2,1H3,(H,18,19)/t11-,15-/m1/s1.
What are the key properties of (3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).