(2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C11H19NO5 — CID 122490031

IUPAC(2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1[C@@H](O)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO5/c1-6-8(13)5-7(9(14)15)12(6)10(16)17-11(2,3)4/h6-8,13H,5H2,1-4H3,(H,14,15)/t6-,7-,8-/m0/s1
InChIKeyWLSGCMWXNNWCNP-FXQIFTODSA-N
MW245.27 g/mol
LogP0.83
Rot. Bonds1

About (2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 122490031) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID122490031
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1[C@@H](O)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO5/c1-6-8(13)5-7(9(14)15)12(6)10(16)17-11(2,3)4/h6-8,13H,5H2,1-4H3,(H,14,15)/t6-,7-,8-/m0/s1
InChIKeyWLSGCMWXNNWCNP-FXQIFTODSA-N
XLogP0.83
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

N-Boc-cis-4-hydroxy-L-proline methyl ester
CID 10752873
(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 88804
(2S,4S)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 688614
(2S,4R)-methyl 1-acetyl-4-hydroxypyrrolidine-2-carboxylate
CID 14104451
(2R,4R)-4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 6951202
(2R,4R)-1-[(tert-butoxy)carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 11459222
(2S,4S)-1-[(tert-butoxy)carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 15222286
(2S,4R)-1-[(tert-butoxy)carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 15222287
(5S)-1-(tert-Butoxycarbonyl)-5-methyl-L-proline
CID 15516206
(4S)-1-(tert-Butoxycarbonyl)-4-hydroxyproline
CID 59123153
1-((Tert-butoxy)carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 335255
Boc-cis-3-hydroxy-D-proline
CID 14037016

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 122490031) is (2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C[C@H]1[C@@H](O)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WLSGCMWXNNWCNP-FXQIFTODSA-N. The full InChI is InChI=1S/C11H19NO5/c1-6-8(13)5-7(9(14)15)12(6)10(16)17-11(2,3)4/h6-8,13H,5H2,1-4H3,(H,14,15)/t6-,7-,8-/m0/s1.
What are the key properties of (2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 245.27 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122490031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).