tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate

C25H29ClF3NO5 — CID 147185011

IUPACtert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate
SMILESCO[C@@H](C)CC(C(=O)OC(C)(C)C)n1cc2c(cc1=O)-c1cc(Cl)ccc1C[C@@H](C(F)(F)F)OC2
InChIInChI=1S/C25H29ClF3NO5/c1-14(33-5)8-20(23(32)35-24(2,3)4)30-12-16-13-34-21(25(27,28)29)9-15-6-7-17(26)10-18(15)19(16)11-22(30)31/h6-7,10-12,14,20-21H,8-9,13H2,1-5H3/t14-,20?,21-/m0/s1
InChIKeyCAHNYTHLMBOPLI-YZIZEKMBSA-N
MW515.96 g/mol
LogP5.48
Rot. Bonds5

About tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate

tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate (PubChem CID 147185011) has the molecular formula C25H29ClF3NO5 and a molecular weight of 515.96 g/mol. Its IUPAC name is tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate
PubChem CID147185011
Molecular FormulaC25H29ClF3NO5
Molecular Weight515.96 g/mol
Exact Mass515.17
IUPAC Nametert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate
SMILESCO[C@@H](C)CC(C(=O)OC(C)(C)C)n1cc2c(cc1=O)-c1cc(Cl)ccc1C[C@@H](C(F)(F)F)OC2
InChIInChI=1S/C25H29ClF3NO5/c1-14(33-5)8-20(23(32)35-24(2,3)4)30-12-16-13-34-21(25(27,28)29)9-15-6-7-17(26)10-18(15)19(16)11-22(30)31/h6-7,10-12,14,20-21H,8-9,13H2,1-5H3/t14-,20?,21-/m0/s1
InChIKeyCAHNYTHLMBOPLI-YZIZEKMBSA-N
XLogP5.48
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.96
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate 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

4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide
CID 165032878
2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid
CID 154954252
4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide
CID 154954301
4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide
CID 154954476
tert-butyl 2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2R)-oxan-2-yl]propanoate
CID 135316045
ethyl 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclobutyloxybutanoate
CID 154962677
2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid
CID 154962604
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(5-methyl-1,2-oxazol-3-yl)propanoate
CID 118978540
4-[(5S)-3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]-2-fluorobenzamide
CID 148633758
4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide
CID 164984803
tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
CID 118978470
tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate
CID 145050275

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate?
The IUPAC name of tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate (CID 147185011) is tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate.
What is the SMILES notation for tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate?
The canonical SMILES for tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate is CO[C@@H](C)CC(C(=O)OC(C)(C)C)n1cc2c(cc1=O)-c1cc(Cl)ccc1C[C@@H](C(F)(F)F)OC2.
What is the InChIKey of tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate?
The InChIKey is CAHNYTHLMBOPLI-YZIZEKMBSA-N. The full InChI is InChI=1S/C25H29ClF3NO5/c1-14(33-5)8-20(23(32)35-24(2,3)4)30-12-16-13-34-21(25(27,28)29)9-15-6-7-17(26)10-18(15)19(16)11-22(30)31/h6-7,10-12,14,20-21H,8-9,13H2,1-5H3/t14-,20?,21-/m0/s1.
What are the key properties of tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate?
tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate has a molecular weight of 515.96 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate is sourced from PubChem (CID 147185011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).