(3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C14H25NO6 — CID 58284690

IUPAC(3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOCCOC[C@@H]1C[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-14(2,3)21-13(18)15-8-10(12(16)17)7-11(15)9-20-6-5-19-4/h10-11H,5-9H2,1-4H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyRUDWTIMKTILWRF-MNOVXSKESA-N
MW303.36 g/mol
LogP1.36
Rot. Bonds6

About (3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 58284690) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID58284690
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name(3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOCCOC[C@@H]1C[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-14(2,3)21-13(18)15-8-10(12(16)17)7-11(15)9-20-6-5-19-4/h10-11H,5-9H2,1-4H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyRUDWTIMKTILWRF-MNOVXSKESA-N
XLogP1.36
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 58284690) is (3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is COCCOC[C@@H]1C[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of (3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RUDWTIMKTILWRF-MNOVXSKESA-N. The full InChI is InChI=1S/C14H25NO6/c1-14(2,3)21-13(18)15-8-10(12(16)17)7-11(15)9-20-6-5-19-4/h10-11H,5-9H2,1-4H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(2-methoxyethoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58284690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).