methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate

C18H27N3O5 — CID 70714362

About methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate

methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate (PubChem CID 70714362) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate
• PubChem CID: 70714362
• Molecular Formula: C18H27N3O5
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.20
• IUPAC Name: methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CNC(=O)CN2C[C@@H](NC(C)=O)[C@H](C(C)C)C2)o1
• InChI: InChI=1S/C18H27N3O5/c1-11(2)14-8-21(9-15(14)20-12(3)22)10-17(23)19-7-13-5-6-16(26-13)18(24)25-4/h5-6,11,14-15H,7-10H2,1-4H3,(H,19,23)(H,20,22)/t14-,15+/m0/s1
• InChIKey: JWJYGMJISYBSQB-LSDHHAIUSA-N
• XLogP: 0.77
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate (CID 70714362) is methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CNC(=O)CN2C[C@@H](NC(C)=O)[C@H](C(C)C)C2)o1.

What is the InChIKey of methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate?

The InChIKey is JWJYGMJISYBSQB-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-11(2)14-8-21(9-15(14)20-12(3)22)10-17(23)19-7-13-5-6-16(26-13)18(24)25-4/h5-6,11,14-15H,7-10H2,1-4H3,(H,19,23)(H,20,22)/t14-,15+/m0/s1.

What are the key properties of methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate?

methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[2-[(3S,4R)-3-acetamido-4-propan-2-ylpyrrolidin-1-yl]acetyl]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 70714362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).