ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate

C29H43NO3Si — CID 67104984

IUPACethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(O[Si](C)(C)C(C)(C)C)C(C)N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C29H43NO3Si/c1-8-32-27(31)29(19-20-29)26(33-34(6,7)28(3,4)5)23(2)30(21-24-15-11-9-12-16-24)22-25-17-13-10-14-18-25/h9-18,23,26H,8,19-22H2,1-7H3
InChIKeyBHZITGUYXDESIE-UHFFFAOYSA-N
MW481.75 g/mol
LogP6.81
Rot. Bonds11

About ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate

ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate (PubChem CID 67104984) has the molecular formula C29H43NO3Si and a molecular weight of 481.75 g/mol. Its IUPAC name is ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate
PubChem CID67104984
Molecular FormulaC29H43NO3Si
Molecular Weight481.75 g/mol
Exact Mass481.30
IUPAC Nameethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(O[Si](C)(C)C(C)(C)C)C(C)N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C29H43NO3Si/c1-8-32-27(31)29(19-20-29)26(33-34(6,7)28(3,4)5)23(2)30(21-24-15-11-9-12-16-24)22-25-17-13-10-14-18-25/h9-18,23,26H,8,19-22H2,1-7H3
InChIKeyBHZITGUYXDESIE-UHFFFAOYSA-N
XLogP6.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.75
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate (CID 67104984) is ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate is CCOC(=O)C1(C(O[Si](C)(C)C(C)(C)C)C(C)N(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate?
The InChIKey is BHZITGUYXDESIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO3Si/c1-8-32-27(31)29(19-20-29)26(33-34(6,7)28(3,4)5)23(2)30(21-24-15-11-9-12-16-24)22-25-17-13-10-14-18-25/h9-18,23,26H,8,19-22H2,1-7H3.
What are the key properties of ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate?
ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate has a molecular weight of 481.75 g/mol, XLogP of 6.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67104984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).