2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid

C18H29NO6 — CID 10736918

About 2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid

2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid (PubChem CID 10736918) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid
• PubChem CID: 10736918
• Molecular Formula: C18H29NO6
• Molecular Weight: 355.43 g/mol
• Exact Mass: 355.20
• IUPAC Name: 2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid
• SMILES: C=C(C)[C@H]1[C@H](CC(=O)O)[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)[C@@H]1C
• InChI: InChI=1S/C18H29NO6/c1-8-24-16(22)15-12(9-13(20)21)14(10(2)3)11(4)19(15)17(23)25-18(5,6)7/h11-12,14-15H,2,8-9H2,1,3-7H3,(H,20,21)/t11-,12+,14-,15+/m1/s1
• InChIKey: XDGDUJAJSXPKTQ-OSRDXIQISA-N
• XLogP: 2.84
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.43
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid (CID 10736918) is 2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid is C=C(C)[C@H]1[C@H](CC(=O)O)[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)[C@@H]1C.

What is the InChIKey of 2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid?

The InChIKey is XDGDUJAJSXPKTQ-OSRDXIQISA-N. The full InChI is InChI=1S/C18H29NO6/c1-8-24-16(22)15-12(9-13(20)21)14(10(2)3)11(4)19(15)17(23)25-18(5,6)7/h11-12,14-15H,2,8-9H2,1,3-7H3,(H,20,21)/t11-,12+,14-,15+/m1/s1.

What are the key properties of 2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid?

2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid has a molecular weight of 355.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4R,5R)-2-ethoxycarbonyl-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-1-en-2-ylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 10736918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).