trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate

C20H31FN2O8 — CID 160754797

About trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 160754797) has the molecular formula C20H31FN2O8 and a molecular weight of 446.47 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate
• PubChem CID: 160754797
• Molecular Formula: C20H31FN2O8
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.21
• IUPAC Name: trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)C(=O)N[C@@H](C)C(C)=O
• InChI: InChI=1S/C20H31FN2O8/c1-11(12(2)24)22-13(25)19(21)10-20(19,14(26)29-9)23(15(27)30-17(3,4)5)16(28)31-18(6,7)8/h11H,10H2,1-9H3,(H,22,25)/t11-,19+,20+/m0/s1
• InChIKey: RXHDLTRYDIKSSZ-JJFKOLPGSA-N
• XLogP: 2.28
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate (CID 160754797) is trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate is COC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)C(=O)N[C@@H](C)C(C)=O.

What is the InChIKey of trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate?

The InChIKey is RXHDLTRYDIKSSZ-JJFKOLPGSA-N. The full InChI is InChI=1S/C20H31FN2O8/c1-11(12(2)24)22-13(25)19(21)10-20(19,14(26)29-9)23(15(27)30-17(3,4)5)16(28)31-18(6,7)8/h11H,10H2,1-9H3,(H,22,25)/t11-,19+,20+/m0/s1.

What are the key properties of trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate?

trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 446.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-[[(2S)-3-oxobutan-2-yl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 160754797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).