(2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C11H19NO6 — CID 118505321

IUPAC(2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@H]1O
InChIInChI=1S/C11H19NO6/c1-11(2,3)18-10(16)12-5-6(17-4)8(13)7(12)9(14)15/h6-8,13H,5H2,1-4H3,(H,14,15)/t6-,7+,8+/m1/s1
InChIKeyRXSHLLFDMCJCCD-CSMHCCOUSA-N
MW261.27 g/mol
LogP0.07
Rot. Bonds2

About (2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 118505321) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is (2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID118505321
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name(2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@H]1O
InChIInChI=1S/C11H19NO6/c1-11(2,3)18-10(16)12-5-6(17-4)8(13)7(12)9(14)15/h6-8,13H,5H2,1-4H3,(H,14,15)/t6-,7+,8+/m1/s1
InChIKeyRXSHLLFDMCJCCD-CSMHCCOUSA-N
XLogP0.07
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-fluoro-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 77462515
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171373015
(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid
CID 169448535
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106859
(3R,3aS,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106860
(2R,5S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 131981560
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
(1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 100936712
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 67119719

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 118505321) is (2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CO[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@H]1O.
What is the InChIKey of (2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RXSHLLFDMCJCCD-CSMHCCOUSA-N. The full InChI is InChI=1S/C11H19NO6/c1-11(2,3)18-10(16)12-5-6(17-4)8(13)7(12)9(14)15/h6-8,13H,5H2,1-4H3,(H,14,15)/t6-,7+,8+/m1/s1.
What are the key properties of (2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 261.27 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118505321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).