N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid

C33H48B2F8N2O14 — CID 162197249

About N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid

N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid (PubChem CID 162197249) has the molecular formula C33H48B2F8N2O14 and a molecular weight of 870.35 g/mol. Its IUPAC name is N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid
• PubChem CID: 162197249
• Molecular Formula: C33H48B2F8N2O14
• Molecular Weight: 870.35 g/mol
• Exact Mass: 870.32
• IUPAC Name: N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid
• SMILES: CB(O)NC(C(C)=O)C1C(C(C)=O)C1(F)F.CCC1C(C(NB(C)O)C(=O)OC)C1(F)F.COC(=O)[C@H](C)C1C(C(=O)O)C1(F)F.C[C@@H](C(=O)O)[C@H]1[C@H](C(=O)O)C1(F)F
• InChI: InChI=1S/C9H16BF2NO3.C9H14BF2NO3.C8H10F2O4.C7H8F2O4/c1-4-5-6(9(5,11)12)7(8(14)16-3)13-10(2)15;1-4(14)6-7(9(6,11)12)8(5(2)15)13-10(3)16;1-3(7(13)14-2)4-5(6(11)12)8(4,9)10;1-2(5(10)11)3-4(6(12)13)7(3,8)9/h5-7,13,15H,4H2,1-3H3;6-8,13,16H,1-3H3;3-5H,1-2H3,(H,11,12);2-4H,1H3,(H,10,11)(H,12,13)/t;;3-,4?,5?;2-,3+,4-/m..11/s1
• InChIKey: ZRCIXHHWKXRVMR-HGBCLANYSA-N
• XLogP: 2.07
• TPSA: 263.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.35
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid?

The IUPAC name of N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid (CID 162197249) is N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid.

What is the SMILES notation for N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid?

The canonical SMILES for N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid is CB(O)NC(C(C)=O)C1C(C(C)=O)C1(F)F.CCC1C(C(NB(C)O)C(=O)OC)C1(F)F.COC(=O)[C@H](C)C1C(C(=O)O)C1(F)F.C[C@@H](C(=O)O)[C@H]1[C@H](C(=O)O)C1(F)F.

What is the InChIKey of N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid?

The InChIKey is ZRCIXHHWKXRVMR-HGBCLANYSA-N. The full InChI is InChI=1S/C9H16BF2NO3.C9H14BF2NO3.C8H10F2O4.C7H8F2O4/c1-4-5-6(9(5,11)12)7(8(14)16-3)13-10(2)15;1-4(14)6-7(9(6,11)12)8(5(2)15)13-10(3)16;1-3(7(13)14-2)4-5(6(11)12)8(4,9)10;1-2(5(10)11)3-4(6(12)13)7(3,8)9/h5-7,13,15H,4H2,1-3H3;6-8,13,16H,1-3H3;3-5H,1-2H3,(H,11,12);2-4H,1H3,(H,10,11)(H,12,13)/t;;3-,4?,5?;2-,3+,4-/m..11/s1.

What are the key properties of N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid?

N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid has a molecular weight of 870.35 g/mol, XLogP of 2.07, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-acetyl-2,2-difluorocyclopropyl)-2-oxopropyl]-methylboronamidic acid;2,2-difluoro-3-[(2R)-1-methoxy-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid;N-[1-(3-ethyl-2,2-difluorocyclopropyl)-2-methoxy-2-oxoethyl]-methylboronamidic acid;trans-(1R,3S)-3-[(1R)-1-carboxyethyl]-2,2-difluorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 162197249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).