tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium

C20H35F2N2O4+ — CID 142267893

About tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium

tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium (PubChem CID 142267893) has the molecular formula C20H35F2N2O4+ and a molecular weight of 405.51 g/mol. Its IUPAC name is tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium.

Molecular Properties

• Compound Name: tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium
• PubChem CID: 142267893
• Molecular Formula: C20H35F2N2O4+
• Molecular Weight: 405.51 g/mol
• Exact Mass: 405.26
• IUPAC Name: tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium
• SMILES: COC(=O)C1[C@@H](C)CCN1C(=O)C(NC[OH+]C(C)(C)C)C1CCC(F)(F)CC1
• InChI: InChI=1S/C20H34F2N2O4/c1-13-8-11-24(16(13)18(26)27-5)17(25)15(23-12-28-19(2,3)4)14-6-9-20(21,22)10-7-14/h13-16,23H,6-12H2,1-5H3/p+1/t13-,15?,16?/m0/s1
• InChIKey: ZFPSUOGRUDIRRU-JEYLPNPQSA-O
• XLogP: 2.46
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.51
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium?

The IUPAC name of tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium (CID 142267893) is tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium.

What is the SMILES notation for tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium?

The canonical SMILES for tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium is COC(=O)C1[C@@H](C)CCN1C(=O)C(NC[OH+]C(C)(C)C)C1CCC(F)(F)CC1.

What is the InChIKey of tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium?

The InChIKey is ZFPSUOGRUDIRRU-JEYLPNPQSA-O. The full InChI is InChI=1S/C20H34F2N2O4/c1-13-8-11-24(16(13)18(26)27-5)17(25)15(23-12-28-19(2,3)4)14-6-9-20(21,22)10-7-14/h13-16,23H,6-12H2,1-5H3/p+1/t13-,15?,16?/m0/s1.

What are the key properties of tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium?

tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium has a molecular weight of 405.51 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium is sourced from PubChem (CID 142267893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).