tert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate

C28H36FNO4 — CID 123862101

IUPACtert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate
SMILESCC1OC(=O)C(NC(=O)OC(C)(C)C)CCCC(Cc2ccccc2)C1Cc1ccc(F)cc1
InChIInChI=1S/C28H36FNO4/c1-19-24(18-21-13-15-23(29)16-14-21)22(17-20-9-6-5-7-10-20)11-8-12-25(26(31)33-19)30-27(32)34-28(2,3)4/h5-7,9-10,13-16,19,22,24-25H,8,11-12,17-18H2,1-4H3,(H,30,32)
InChIKeyOQMUHBLAZQEWHZ-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.85
Rot. Bonds5

About tert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate

tert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate (PubChem CID 123862101) has the molecular formula C28H36FNO4 and a molecular weight of 469.60 g/mol. Its IUPAC name is tert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate
PubChem CID123862101
Molecular FormulaC28H36FNO4
Molecular Weight469.60 g/mol
Exact Mass469.26
IUPAC Nametert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate
SMILESCC1OC(=O)C(NC(=O)OC(C)(C)C)CCCC(Cc2ccccc2)C1Cc1ccc(F)cc1
InChIInChI=1S/C28H36FNO4/c1-19-24(18-21-13-15-23(29)16-14-21)22(17-20-9-6-5-7-10-20)11-8-12-25(26(31)33-19)30-27(32)34-28(2,3)4/h5-7,9-10,13-16,19,22,24-25H,8,11-12,17-18H2,1-4H3,(H,30,32)
InChIKeyOQMUHBLAZQEWHZ-UHFFFAOYSA-N
XLogP5.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate (CID 123862101) is tert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate is CC1OC(=O)C(NC(=O)OC(C)(C)C)CCCC(Cc2ccccc2)C1Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate?
The InChIKey is OQMUHBLAZQEWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO4/c1-19-24(18-21-13-15-23(29)16-14-21)22(17-20-9-6-5-7-10-20)11-8-12-25(26(31)33-19)30-27(32)34-28(2,3)4/h5-7,9-10,13-16,19,22,24-25H,8,11-12,17-18H2,1-4H3,(H,30,32).
What are the key properties of tert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate?
tert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate has a molecular weight of 469.60 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate is sourced from PubChem (CID 123862101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).