trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid

C16H24FNO8 — CID 50902630

About trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid

trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 50902630) has the molecular formula C16H24FNO8 and a molecular weight of 377.37 g/mol. Its IUPAC name is trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid
• PubChem CID: 50902630
• Molecular Formula: C16H24FNO8
• Molecular Weight: 377.37 g/mol
• Exact Mass: 377.15
• IUPAC Name: trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid
• SMILES: COC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)C(=O)O
• InChI: InChI=1S/C16H24FNO8/c1-13(2,3)25-11(22)18(12(23)26-14(4,5)6)16(10(21)24-7)8-15(16,17)9(19)20/h8H2,1-7H3,(H,19,20)/t15-,16-/m1/s1
• InChIKey: DXCGKLRKCUNOPH-HZPDHXFCSA-N
• XLogP: 2.27
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.37
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid (CID 50902630) is trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid is COC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)C(=O)O.

What is the InChIKey of trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid?

The InChIKey is DXCGKLRKCUNOPH-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H24FNO8/c1-13(2,3)25-11(22)18(12(23)26-14(4,5)6)16(10(21)24-7)8-15(16,17)9(19)20/h8H2,1-7H3,(H,19,20)/t15-,16-/m1/s1.

What are the key properties of trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid?

trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 377.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 50902630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).