tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate

C22H32BrNO5 — CID 123139665

IUPACtert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate
SMILESCC1OC(=O)C(NC(=O)OC(C)(C)C)CCCC(CCBr)C1Oc1ccccc1
InChIInChI=1S/C22H32BrNO5/c1-15-19(28-17-10-6-5-7-11-17)16(13-14-23)9-8-12-18(20(25)27-15)24-21(26)29-22(2,3)4/h5-7,10-11,15-16,18-19H,8-9,12-14H2,1-4H3,(H,24,26)
InChIKeySDZJBPWZJHRPJJ-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate

tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate (PubChem CID 123139665) has the molecular formula C22H32BrNO5 and a molecular weight of 470.40 g/mol. Its IUPAC name is tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate
PubChem CID123139665
Molecular FormulaC22H32BrNO5
Molecular Weight470.40 g/mol
Exact Mass469.15
IUPAC Nametert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate
SMILESCC1OC(=O)C(NC(=O)OC(C)(C)C)CCCC(CCBr)C1Oc1ccccc1
InChIInChI=1S/C22H32BrNO5/c1-15-19(28-17-10-6-5-7-11-17)16(13-14-23)9-8-12-18(20(25)27-15)24-21(26)29-22(2,3)4/h5-7,10-11,15-16,18-19H,8-9,12-14H2,1-4H3,(H,24,26)
InChIKeySDZJBPWZJHRPJJ-UHFFFAOYSA-N
XLogP4.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate (CID 123139665) is tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate is CC1OC(=O)C(NC(=O)OC(C)(C)C)CCCC(CCBr)C1Oc1ccccc1.
What is the InChIKey of tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate?
The InChIKey is SDZJBPWZJHRPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrNO5/c1-15-19(28-17-10-6-5-7-11-17)16(13-14-23)9-8-12-18(20(25)27-15)24-21(26)29-22(2,3)4/h5-7,10-11,15-16,18-19H,8-9,12-14H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate?
tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate has a molecular weight of 470.40 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate is sourced from PubChem (CID 123139665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).