(2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C13H23NO5 — CID 101111979

IUPAC(2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@@H]1C(C)(C)O
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-8(10(15)16)6-7-9(14)13(4,5)18/h8-9,18H,6-7H2,1-5H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyWJGRIPQXYBIPJC-DTWKUNHWSA-N
MW273.33 g/mol
LogP1.61
Rot. Bonds2

About (2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 101111979) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID101111979
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@@H]1C(C)(C)O
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-8(10(15)16)6-7-9(14)13(4,5)18/h8-9,18H,6-7H2,1-5H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyWJGRIPQXYBIPJC-DTWKUNHWSA-N
XLogP1.61
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 89467354
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 130942964
(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 155904136
(2S,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-prop-2-enylpiperidine-2-carboxylic acid
CID 141291212
(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 135016217
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
(2S,4S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 93478051

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 101111979) is (2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@@H]1C(C)(C)O.
What is the InChIKey of (2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WJGRIPQXYBIPJC-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-8(10(15)16)6-7-9(14)13(4,5)18/h8-9,18H,6-7H2,1-5H3,(H,15,16)/t8-,9+/m0/s1.
What are the key properties of (2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101111979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).