trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid

C22H26BrF2NO4 — CID 167683663

IUPACtrans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid
SMILESCC(F)(F)[C@@H](NC(=O)C1C(=O)[C@H](Cc2cccc(Br)c2)[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C22H26BrF2NO4/c1-22(24,25)19(13-7-3-2-4-8-13)26-20(28)17-16(21(29)30)15(18(17)27)11-12-6-5-9-14(23)10-12/h5-6,9-10,13,15-17,19H,2-4,7-8,11H2,1H3,(H,26,28)(H,29,30)/t15-,16-,17?,19+/m1/s1
InChIKeyAIOIPXQXXKRJCL-FJBGPRNJSA-N
MW486.35 g/mol
LogP4.23
Rot. Bonds7

About trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid

trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid (PubChem CID 167683663) has the molecular formula C22H26BrF2NO4 and a molecular weight of 486.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid
PubChem CID167683663
Molecular FormulaC22H26BrF2NO4
Molecular Weight486.35 g/mol
Exact Mass485.10
IUPAC Nametrans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid
SMILESCC(F)(F)[C@@H](NC(=O)C1C(=O)[C@H](Cc2cccc(Br)c2)[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C22H26BrF2NO4/c1-22(24,25)19(13-7-3-2-4-8-13)26-20(28)17-16(21(29)30)15(18(17)27)11-12-6-5-9-14(23)10-12/h5-6,9-10,13,15-17,19H,2-4,7-8,11H2,1H3,(H,26,28)(H,29,30)/t15-,16-,17?,19+/m1/s1
InChIKeyAIOIPXQXXKRJCL-FJBGPRNJSA-N
XLogP4.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid (CID 167683663) is trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid is CC(F)(F)[C@@H](NC(=O)C1C(=O)[C@H](Cc2cccc(Br)c2)[C@H]1C(=O)O)C1CCCCC1.
What is the InChIKey of trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid?
The InChIKey is AIOIPXQXXKRJCL-FJBGPRNJSA-N. The full InChI is InChI=1S/C22H26BrF2NO4/c1-22(24,25)19(13-7-3-2-4-8-13)26-20(28)17-16(21(29)30)15(18(17)27)11-12-6-5-9-14(23)10-12/h5-6,9-10,13,15-17,19H,2-4,7-8,11H2,1H3,(H,26,28)(H,29,30)/t15-,16-,17?,19+/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid?
trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid has a molecular weight of 486.35 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(3-bromophenyl)methyl]-4-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-3-oxocyclobutane-1-carboxylic acid is sourced from PubChem (CID 167683663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).