(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

C20H29NO5S — CID 132530302

IUPAC(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@]1(C)C[C@H](C(=O)O)N(C(=O)C(C)(C)C)[C@H]1c1cccs1
InChIInChI=1S/C20H29NO5S/c1-18(2,3)16(24)21-12(15(22)23)11-20(7,17(25)26-19(4,5)6)14(21)13-9-8-10-27-13/h8-10,12,14H,11H2,1-7H3,(H,22,23)/t12-,14+,20-/m1/s1
InChIKeyRGZDVBVAMBCTIW-TUXXCZFBSA-N
MW395.52 g/mol
LogP3.87
Rot. Bonds3

About (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 132530302) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID132530302
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@]1(C)C[C@H](C(=O)O)N(C(=O)C(C)(C)C)[C@H]1c1cccs1
InChIInChI=1S/C20H29NO5S/c1-18(2,3)16(24)21-12(15(22)23)11-20(7,17(25)26-19(4,5)6)14(21)13-9-8-10-27-13/h8-10,12,14H,11H2,1-7H3,(H,22,23)/t12-,14+,20-/m1/s1
InChIKeyRGZDVBVAMBCTIW-TUXXCZFBSA-N
XLogP3.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530301
(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530285
(2S,4S,5S)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-3-ylpyrrolidine-2-carboxylic acid
CID 132530289
(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-5-(3-fluorophenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 132530298
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate
CID 7145997
tert-butyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2908809
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(thiophene-2-carbonyl)piperazine-2-carboxylic acid
CID 97173860
3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
CID 63679619
tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 121191531
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid
CID 134811466
tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate
CID 175646816

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 132530302) is (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)[C@]1(C)C[C@H](C(=O)O)N(C(=O)C(C)(C)C)[C@H]1c1cccs1.
What is the InChIKey of (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is RGZDVBVAMBCTIW-TUXXCZFBSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-18(2,3)16(24)21-12(15(22)23)11-20(7,17(25)26-19(4,5)6)14(21)13-9-8-10-27-13/h8-10,12,14H,11H2,1-7H3,(H,22,23)/t12-,14+,20-/m1/s1.
What are the key properties of (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
(2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 395.52 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-1-(2,2-dimethylpropanoyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 132530302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).