tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate

C26H37N3O5 — CID 18540093

IUPACtert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)CC2)C1
InChIInChI=1S/C26H37N3O5/c1-26(2,3)34-25(32)29-17-21(18-29)24(31)28-14-12-27(13-15-28)11-4-16-33-22-9-7-20(8-10-22)23(30)19-5-6-19/h7-10,19,21H,4-6,11-18H2,1-3H3
InChIKeyCAGXQGGZWZGUPI-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.06
Rot. Bonds8

About tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate

tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate (PubChem CID 18540093) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
PubChem CID18540093
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Nametert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)CC2)C1
InChIInChI=1S/C26H37N3O5/c1-26(2,3)34-25(32)29-17-21(18-29)24(31)28-14-12-27(13-15-28)11-4-16-33-22-9-7-20(8-10-22)23(30)19-5-6-19/h7-10,19,21H,4-6,11-18H2,1-3H3
InChIKeyCAGXQGGZWZGUPI-UHFFFAOYSA-N
XLogP3.06
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate (CID 18540093) is tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)N2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)CC2)C1.
What is the InChIKey of tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate?
The InChIKey is CAGXQGGZWZGUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-26(2,3)34-25(32)29-17-21(18-29)24(31)28-14-12-27(13-15-28)11-4-16-33-22-9-7-20(8-10-22)23(30)19-5-6-19/h7-10,19,21H,4-6,11-18H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate?
tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 18540093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).