tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate

C23H41F2N3O2 — CID 162575238

IUPACtert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate
SMILESCCC/C=C(\CCCCC1CN1)C(F)(F)CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H41F2N3O2/c1-5-6-9-18(10-7-8-11-20-16-26-20)23(24,25)17-28-14-12-19(13-15-28)27-21(29)30-22(2,3)4/h9,19-20,26H,5-8,10-17H2,1-4H3,(H,27,29)/b18-9+
InChIKeyXURYAUIGEGIAMC-GIJQJNRQSA-N
MW429.60 g/mol
LogP4.87
Rot. Bonds11

About tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate (PubChem CID 162575238) has the molecular formula C23H41F2N3O2 and a molecular weight of 429.60 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate
PubChem CID162575238
Molecular FormulaC23H41F2N3O2
Molecular Weight429.60 g/mol
Exact Mass429.32
IUPAC Nametert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate
SMILESCCC/C=C(\CCCCC1CN1)C(F)(F)CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H41F2N3O2/c1-5-6-9-18(10-7-8-11-20-16-26-20)23(24,25)17-28-14-12-19(13-15-28)27-21(29)30-22(2,3)4/h9,19-20,26H,5-8,10-17H2,1-4H3,(H,27,29)/b18-9+
InChIKeyXURYAUIGEGIAMC-GIJQJNRQSA-N
XLogP4.87
TPSA63.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate (CID 162575238) is tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate is CCC/C=C(\CCCCC1CN1)C(F)(F)CN1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate?
The InChIKey is XURYAUIGEGIAMC-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H41F2N3O2/c1-5-6-9-18(10-7-8-11-20-16-26-20)23(24,25)17-28-14-12-19(13-15-28)27-21(29)30-22(2,3)4/h9,19-20,26H,5-8,10-17H2,1-4H3,(H,27,29)/b18-9+.
What are the key properties of tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate has a molecular weight of 429.60 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 162575238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).