tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C24H32F3NO6 — CID 11237131

IUPACtert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](C/C=C/[C@H]1OC(C)(C)O[C@@H]1COCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C24H32F3NO6/c1-22(2,3)34-20(29)17(28-21(30)24(25,26)27)12-9-13-18-19(33-23(4,5)32-18)15-31-14-16-10-7-6-8-11-16/h6-11,13,17-19H,12,14-15H2,1-5H3,(H,28,30)/b13-9+/t17-,18+,19+/m0/s1
InChIKeyPBVFVUVFQUWPNY-ZOYKTYNSSA-N
MW487.52 g/mol
LogP4.06
Rot. Bonds9

About tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 11237131) has the molecular formula C24H32F3NO6 and a molecular weight of 487.52 g/mol. Its IUPAC name is tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID11237131
Molecular FormulaC24H32F3NO6
Molecular Weight487.52 g/mol
Exact Mass487.22
IUPAC Nametert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](C/C=C/[C@H]1OC(C)(C)O[C@@H]1COCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C24H32F3NO6/c1-22(2,3)34-20(29)17(28-21(30)24(25,26)27)12-9-13-18-19(33-23(4,5)32-18)15-31-14-16-10-7-6-8-11-16/h6-11,13,17-19H,12,14-15H2,1-5H3,(H,28,30)/b13-9+/t17-,18+,19+/m0/s1
InChIKeyPBVFVUVFQUWPNY-ZOYKTYNSSA-N
XLogP4.06
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 11237131) is tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is CC(C)(C)OC(=O)[C@H](C/C=C/[C@H]1OC(C)(C)O[C@@H]1COCc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is PBVFVUVFQUWPNY-ZOYKTYNSSA-N. The full InChI is InChI=1S/C24H32F3NO6/c1-22(2,3)34-20(29)17(28-21(30)24(25,26)27)12-9-13-18-19(33-23(4,5)32-18)15-31-14-16-10-7-6-8-11-16/h6-11,13,17-19H,12,14-15H2,1-5H3,(H,28,30)/b13-9+/t17-,18+,19+/m0/s1.
What are the key properties of tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 487.52 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 11237131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).