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

C17H31NO5 — CID 11461647

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

(3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 11461647) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 11461647
• Molecular Formula: C17H31NO5
• Molecular Weight: 329.44 g/mol
• Exact Mass: 329.22
• IUPAC Name: (3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
• SMILES: COC[C@]1(CCC(C)C)C[C@H](C(=O)O)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H31NO5/c1-12(2)7-8-17(11-22-6)9-13(14(19)20)10-18(17)15(21)23-16(3,4)5/h12-13H,7-11H2,1-6H3,(H,19,20)/t13-,17-/m0/s1
• InChIKey: SYIUXXPZLIUKEG-GUYCJALGSA-N
• XLogP: 3.15
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.44
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 11461647) is (3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is COC[C@]1(CCC(C)C)C[C@H](C(=O)O)CN1C(=O)OC(C)(C)C.

What is the InChIKey of (3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

The InChIKey is SYIUXXPZLIUKEG-GUYCJALGSA-N. The full InChI is InChI=1S/C17H31NO5/c1-12(2)7-8-17(11-22-6)9-13(14(19)20)10-18(17)15(21)23-16(3,4)5/h12-13H,7-11H2,1-6H3,(H,19,20)/t13-,17-/m0/s1.

What are the key properties of (3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?

(3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 11461647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).