(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid

C20H29NO6S — CID 91071422

IUPAC(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccccc1[C@H]1N(C(=O)OC(C)(C)C)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C20H29NO6S/c1-13(2)28(25,26)15-10-8-7-9-14(15)16-20(6,17(22)23)11-12-21(16)18(24)27-19(3,4)5/h7-10,13,16H,11-12H2,1-6H3,(H,22,23)/t16-,20-/m1/s1
InChIKeyPFHFYKPXFVZHEZ-OXQOHEQNSA-N
MW411.52 g/mol
LogP3.64
Rot. Bonds4

About (2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid

(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 91071422) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is (2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID91071422
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Name(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccccc1[C@H]1N(C(=O)OC(C)(C)C)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C20H29NO6S/c1-13(2)28(25,26)15-10-8-7-9-14(15)16-20(6,17(22)23)11-12-21(16)18(24)27-19(3,4)5/h7-10,13,16H,11-12H2,1-6H3,(H,22,23)/t16-,20-/m1/s1
InChIKeyPFHFYKPXFVZHEZ-OXQOHEQNSA-N
XLogP3.64
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid (CID 91071422) is (2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid is CC(C)S(=O)(=O)c1ccccc1[C@H]1N(C(=O)OC(C)(C)C)CC[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PFHFYKPXFVZHEZ-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-13(2)28(25,26)15-10-8-7-9-14(15)16-20(6,17(22)23)11-12-21(16)18(24)27-19(3,4)5/h7-10,13,16H,11-12H2,1-6H3,(H,22,23)/t16-,20-/m1/s1.
What are the key properties of (2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 411.52 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91071422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).