tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate

C26H38F3NO4 — CID 118501798

IUPACtert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate
SMILESCC(C)C[C@@H]1[C@@H](Cc2ccc(C(F)(F)F)cc2)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C26H38F3NO4/c1-16(2)14-21-17(3)33-23(31)22(30-24(32)34-25(4,5)6)9-7-8-19(21)15-18-10-12-20(13-11-18)26(27,28)29/h10-13,16-17,19,21-22H,7-9,14-15H2,1-6H3,(H,30,32)/t17-,19+,21-,22-/m0/s1
InChIKeyKYFUCMRCWJWIOZ-TZEULACYSA-N
MW485.59 g/mol
LogP6.54
Rot. Bonds5

About tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate

tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate (PubChem CID 118501798) has the molecular formula C26H38F3NO4 and a molecular weight of 485.59 g/mol. Its IUPAC name is tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate
PubChem CID118501798
Molecular FormulaC26H38F3NO4
Molecular Weight485.59 g/mol
Exact Mass485.28
IUPAC Nametert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate
SMILESCC(C)C[C@@H]1[C@@H](Cc2ccc(C(F)(F)F)cc2)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C26H38F3NO4/c1-16(2)14-21-17(3)33-23(31)22(30-24(32)34-25(4,5)6)9-7-8-19(21)15-18-10-12-20(13-11-18)26(27,28)29/h10-13,16-17,19,21-22H,7-9,14-15H2,1-6H3,(H,30,32)/t17-,19+,21-,22-/m0/s1
InChIKeyKYFUCMRCWJWIOZ-TZEULACYSA-N
XLogP6.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3S,7R,8R,9S)-7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 118501804
tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 123934696
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501822
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate
CID 118653537
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate
CID 123731761
tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate
CID 123743553
[2-[[8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123522815
tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate
CID 118652331
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxyoxonan-3-yl)carbamate
CID 123955351

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate (CID 118501798) is tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate is CC(C)C[C@@H]1[C@@H](Cc2ccc(C(F)(F)F)cc2)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1C.
What is the InChIKey of tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate?
The InChIKey is KYFUCMRCWJWIOZ-TZEULACYSA-N. The full InChI is InChI=1S/C26H38F3NO4/c1-16(2)14-21-17(3)33-23(31)22(30-24(32)34-25(4,5)6)9-7-8-19(21)15-18-10-12-20(13-11-18)26(27,28)29/h10-13,16-17,19,21-22H,7-9,14-15H2,1-6H3,(H,30,32)/t17-,19+,21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate?
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate has a molecular weight of 485.59 g/mol, XLogP of 6.54, 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)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate is sourced from PubChem (CID 118501798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).