[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate

C21H28FIN2O5 — CID 176701164

About [(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate

[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate (PubChem CID 176701164) has the molecular formula C21H28FIN2O5 and a molecular weight of 534.37 g/mol. Its IUPAC name is [(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate
• PubChem CID: 176701164
• Molecular Formula: C21H28FIN2O5
• Molecular Weight: 534.37 g/mol
• Exact Mass: 534.10
• IUPAC Name: [(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate
• SMILES: C=CC(=O)N1C[C@@H](C)[C@H](OC(=O)NCCOCCOc2cc(F)ccc2C(C)I)C1
• InChI: InChI=1S/C21H28FIN2O5/c1-4-20(26)25-12-14(2)19(13-25)30-21(27)24-7-8-28-9-10-29-18-11-16(22)5-6-17(18)15(3)23/h4-6,11,14-15,19H,1,7-10,12-13H2,2-3H3,(H,24,27)/t14-,15?,19-/m1/s1
• InChIKey: UMLQRRCUXXTWPM-NQUBZZJWSA-N
• XLogP: 3.48
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.37
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate (CID 176701164) is [(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate is C=CC(=O)N1C[C@@H](C)[C@H](OC(=O)NCCOCCOc2cc(F)ccc2C(C)I)C1.

What is the InChIKey of [(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate?

The InChIKey is UMLQRRCUXXTWPM-NQUBZZJWSA-N. The full InChI is InChI=1S/C21H28FIN2O5/c1-4-20(26)25-12-14(2)19(13-25)30-21(27)24-7-8-28-9-10-29-18-11-16(22)5-6-17(18)15(3)23/h4-6,11,14-15,19H,1,7-10,12-13H2,2-3H3,(H,24,27)/t14-,15?,19-/m1/s1.

What are the key properties of [(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate?

[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 534.37 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-(1-iodoethyl)phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176701164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).