(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid

C20H24N2O5S — CID 71097103

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](COc2ccnc(-c3ccsc3)c2)C[C@H]1C(=O)O
InChIInChI=1S/C20H24N2O5S/c1-20(2,3)27-19(25)22-10-13(8-17(22)18(23)24)11-26-15-4-6-21-16(9-15)14-5-7-28-12-14/h4-7,9,12-13,17H,8,10-11H2,1-3H3,(H,23,24)/t13-,17+/m1/s1
InChIKeyIKIKSIIZTPHWJY-DYVFJYSZSA-N
MW404.49 g/mol
LogP3.90
Rot. Bonds5

About (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid (PubChem CID 71097103) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid
PubChem CID71097103
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](COc2ccnc(-c3ccsc3)c2)C[C@H]1C(=O)O
InChIInChI=1S/C20H24N2O5S/c1-20(2,3)27-19(25)22-10-13(8-17(22)18(23)24)11-26-15-4-6-21-16(9-15)14-5-7-28-12-14/h4-7,9,12-13,17H,8,10-11H2,1-3H3,(H,23,24)/t13-,17+/m1/s1
InChIKeyIKIKSIIZTPHWJY-DYVFJYSZSA-N
XLogP3.90
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 53398310
(2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 143671550
(2R,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166638370
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688
(2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 58868631
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
(2R,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 95180526
tert-butyl 2-thiophen-3-ylpyridine-4-carboxylate
CID 139447971
(2R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007178
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 124633563
1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate
CID 170958286

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid (CID 71097103) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](COc2ccnc(-c3ccsc3)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IKIKSIIZTPHWJY-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-20(2,3)27-19(25)22-10-13(8-17(22)18(23)24)11-26-15-4-6-21-16(9-15)14-5-7-28-12-14/h4-7,9,12-13,17H,8,10-11H2,1-3H3,(H,23,24)/t13-,17+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 404.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-thiophen-3-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71097103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).