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

C11H19NO6 — CID 118123601

IUPAC(2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@](O)(CO)C[C@H]1C(=O)O
InChIInChI=1S/C11H19NO6/c1-10(2,3)18-9(16)12-5-11(17,6-13)4-7(12)8(14)15/h7,13,17H,4-6H2,1-3H3,(H,14,15)/t7-,11-/m0/s1
InChIKeyMWELZJHFWPJNCK-CPCISQLKSA-N
MW261.27 g/mol
LogP-0.20
Rot. Bonds2

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

(2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 118123601) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID118123601
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name(2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@](O)(CO)C[C@H]1C(=O)O
InChIInChI=1S/C11H19NO6/c1-10(2,3)18-9(16)12-5-11(17,6-13)4-7(12)8(14)15/h7,13,17H,4-6H2,1-3H3,(H,14,15)/t7-,11-/m0/s1
InChIKeyMWELZJHFWPJNCK-CPCISQLKSA-N
XLogP-0.20
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 118123601) is (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@](O)(CO)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MWELZJHFWPJNCK-CPCISQLKSA-N. The full InChI is InChI=1S/C11H19NO6/c1-10(2,3)18-9(16)12-5-11(17,6-13)4-7(12)8(14)15/h7,13,17H,4-6H2,1-3H3,(H,14,15)/t7-,11-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 261.27 g/mol, XLogP of -0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118123601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).