tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate

C30H45N3O3 — CID 42706341

IUPACtert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C30H45N3O3/c1-29(2,3)36-28(35)32-18-15-31(16-19-32)17-20-33(27(34)14-11-23-9-7-6-8-10-23)22-24-12-13-25-21-26(24)30(25,4)5/h6-10,12,25-26H,11,13-22H2,1-5H3
InChIKeyKHTZPFNQPGQTDT-UHFFFAOYSA-N
MW495.71 g/mol
LogP4.99
Rot. Bonds8

About tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate (PubChem CID 42706341) has the molecular formula C30H45N3O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate
PubChem CID42706341
Molecular FormulaC30H45N3O3
Molecular Weight495.71 g/mol
Exact Mass495.35
IUPAC Nametert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C30H45N3O3/c1-29(2,3)36-28(35)32-18-15-31(16-19-32)17-20-33(27(34)14-11-23-9-7-6-8-10-23)22-24-12-13-25-21-26(24)30(25,4)5/h6-10,12,25-26H,11,13-22H2,1-5H3
InChIKeyKHTZPFNQPGQTDT-UHFFFAOYSA-N
XLogP4.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate (CID 42706341) is tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate?
The InChIKey is KHTZPFNQPGQTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O3/c1-29(2,3)36-28(35)32-18-15-31(16-19-32)17-20-33(27(34)14-11-23-9-7-6-8-10-23)22-24-12-13-25-21-26(24)30(25,4)5/h6-10,12,25-26H,11,13-22H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate has a molecular weight of 495.71 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 42706341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).