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

C28H36FNO4 — CID 118501819

IUPACtert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCC[C@H](Cc2ccccc2)[C@H]1Cc1ccc(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)/t19-,22+,24-,25-/m0/s1
InChIKeyOQMUHBLAZQEWHZ-UOYQKJQJSA-N
MW469.60 g/mol
LogP5.85
Rot. Bonds5

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

tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate (PubChem CID 118501819) has the molecular formula C28H36FNO4 and a molecular weight of 469.60 g/mol. Its IUPAC name is tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate
PubChem CID118501819
Molecular FormulaC28H36FNO4
Molecular Weight469.60 g/mol
Exact Mass469.26
IUPAC Nametert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCC[C@H](Cc2ccccc2)[C@H]1Cc1ccc(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)/t19-,22+,24-,25-/m0/s1
InChIKeyOQMUHBLAZQEWHZ-UOYQKJQJSA-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-[(3S,7R,8R,9S)-7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate (CID 118501819) is tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate is C[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCC[C@H](Cc2ccccc2)[C@H]1Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate?
The InChIKey is OQMUHBLAZQEWHZ-UOYQKJQJSA-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)/t19-,22+,24-,25-/m0/s1.
What are the key properties of tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate?
tert-butyl N-[(3S,7R,8R,9S)-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-[(3S,7R,8R,9S)-7-benzyl-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate is sourced from PubChem (CID 118501819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).