butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate

C25H37FN2O5 — CID 176629230

IUPACbutyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H37FN2O5/c1-2-3-6-33-22(31)19-10-18(29)14-28(19)21(30)20(27-23(32)25(26)4-5-25)24-11-15-7-16(12-24)9-17(8-15)13-24/h15-20,29H,2-14H2,1H3,(H,27,32)/t15?,16?,17?,18-,19+,20-,24?/m1/s1
InChIKeyJLZOUUCWSXLBQO-KCBRSYDOSA-N
MW464.58 g/mol
LogP2.49
Rot. Bonds8

About butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate

butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 176629230) has the molecular formula C25H37FN2O5 and a molecular weight of 464.58 g/mol. Its IUPAC name is butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID176629230
Molecular FormulaC25H37FN2O5
Molecular Weight464.58 g/mol
Exact Mass464.27
IUPAC Namebutyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H37FN2O5/c1-2-3-6-33-22(31)19-10-18(29)14-28(19)21(30)20(27-23(32)25(26)4-5-25)24-11-15-7-16(12-24)9-17(8-15)13-24/h15-20,29H,2-14H2,1H3,(H,27,32)/t15?,16?,17?,18-,19+,20-,24?/m1/s1
InChIKeyJLZOUUCWSXLBQO-KCBRSYDOSA-N
XLogP2.49
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 16248804
CID 16248804
CID 176629094
CID 176629094
CID 176629109
CID 176629109
CID 176629137
CID 176629137
CID 176629218
CID 176629218
CID 58850067
CID 58850067
CID 70599131
CID 70599131
CID 120235807
CID 120235807
CID 176629104
CID 176629104
CID 176629125
CID 176629125
CID 4794452
CID 4794452
CID 8083122
CID 8083122

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 176629230) is butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is JLZOUUCWSXLBQO-KCBRSYDOSA-N. The full InChI is InChI=1S/C25H37FN2O5/c1-2-3-6-33-22(31)19-10-18(29)14-28(19)21(30)20(27-23(32)25(26)4-5-25)24-11-15-7-16(12-24)9-17(8-15)13-24/h15-20,29H,2-14H2,1H3,(H,27,32)/t15?,16?,17?,18-,19+,20-,24?/m1/s1.
What are the key properties of butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate?
butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 464.58 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 176629230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).