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

C13H21NO6 — CID 11781161

IUPAC(2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO6/c1-13(2,3)20-12(18)14-7-8(6-10(15)19-4)5-9(14)11(16)17/h8-9H,5-7H2,1-4H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyISAGUNGNBDNNFN-BDAKNGLRSA-N
MW287.31 g/mol
LogP1.26
Rot. Bonds3

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

(2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 11781161) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID11781161
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name(2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO6/c1-13(2,3)20-12(18)14-7-8(6-10(15)19-4)5-9(14)11(16)17/h8-9H,5-7H2,1-4H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyISAGUNGNBDNNFN-BDAKNGLRSA-N
XLogP1.26
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 11781161) is (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is COC(=O)C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ISAGUNGNBDNNFN-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H21NO6/c1-13(2,3)20-12(18)14-7-8(6-10(15)19-4)5-9(14)11(16)17/h8-9H,5-7H2,1-4H3,(H,16,17)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11781161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).