(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C13H23NO5 — CID 125425287

IUPAC(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCO[C@@H]1CN(C(=O)OC(C)(C)C)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C13H23NO5/c1-6-18-9-7-13(5,10(15)16)14(8-9)11(17)19-12(2,3)4/h9H,6-8H2,1-5H3,(H,15,16)/t9-,13+/m0/s1
InChIKeyYJVFZLDWORIOLV-TVQRCGJNSA-N
MW273.33 g/mol
LogP1.88
Rot. Bonds3

About (2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 125425287) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID125425287
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCO[C@@H]1CN(C(=O)OC(C)(C)C)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C13H23NO5/c1-6-18-9-7-13(5,10(15)16)14(8-9)11(17)19-12(2,3)4/h9H,6-8H2,1-5H3,(H,15,16)/t9-,13+/m0/s1
InChIKeyYJVFZLDWORIOLV-TVQRCGJNSA-N
XLogP1.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 66593351
(2S,4R)-4-aminooxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90726788
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yloxypyrrolidine-2-carboxylic acid
CID 125425253
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitrooxypyrrolidine-2-carboxylic acid
CID 91209157
4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324599
4-(methoxymethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123649695
(2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66970873
(2S,4R)-4-[(3-bromo-2-pyridinyl)oxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 68587928
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate
CID 125448936
tert-butyl 4-(2-azidoethoxy)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139388960
(2S,4R)-4-(6-bromoquinazolin-4-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66963114

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 125425287) is (2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCO[C@@H]1CN(C(=O)OC(C)(C)C)[C@@](C)(C(=O)O)C1.
What is the InChIKey of (2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YJVFZLDWORIOLV-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H23NO5/c1-6-18-9-7-13(5,10(15)16)14(8-9)11(17)19-12(2,3)4/h9H,6-8H2,1-5H3,(H,15,16)/t9-,13+/m0/s1.
What are the key properties of (2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 125425287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).