diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate

C18H30FNO6 — CID 166440740

About diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate

diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate (PubChem CID 166440740) has the molecular formula C18H30FNO6 and a molecular weight of 375.44 g/mol. Its IUPAC name is diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate
• PubChem CID: 166440740
• Molecular Formula: C18H30FNO6
• Molecular Weight: 375.44 g/mol
• Exact Mass: 375.21
• IUPAC Name: diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)C(C)C1C[C@H](F)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H30FNO6/c1-7-24-15(21)14(16(22)25-8-2)11(3)13-9-12(19)10-20(13)17(23)26-18(4,5)6/h11-14H,7-10H2,1-6H3/t11?,12-,13?/m0/s1
• InChIKey: IVRQDHXIOQHHNT-CPCZMJQVSA-N
• XLogP: 2.71
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.44
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate?

The IUPAC name of diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate (CID 166440740) is diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate.

What is the SMILES notation for diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate?

The canonical SMILES for diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)C1C[C@H](F)CN1C(=O)OC(C)(C)C.

What is the InChIKey of diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate?

The InChIKey is IVRQDHXIOQHHNT-CPCZMJQVSA-N. The full InChI is InChI=1S/C18H30FNO6/c1-7-24-15(21)14(16(22)25-8-2)11(3)13-9-12(19)10-20(13)17(23)26-18(4,5)6/h11-14H,7-10H2,1-6H3/t11?,12-,13?/m0/s1.

What are the key properties of diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate?

diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate has a molecular weight of 375.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate is sourced from PubChem (CID 166440740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).