ethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate

C16H25F3N2O4 — CID 11314570

IUPACethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@H]([C@H]1C(=O)N(C(C)(C)C)C(=O)N1C(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H25F3N2O4/c1-8-25-12(23)9(16(17,18)19)10-11(22)21(15(5,6)7)13(24)20(10)14(2,3)4/h9-10H,8H2,1-7H3/t9-,10-/m0/s1
InChIKeyDVOYCEJJCPZVIJ-UWVGGRQHSA-N
MW366.38 g/mol
LogP2.96
Rot. Bonds3

About ethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate

ethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate (PubChem CID 11314570) has the molecular formula C16H25F3N2O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is ethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate
PubChem CID11314570
Molecular FormulaC16H25F3N2O4
Molecular Weight366.38 g/mol
Exact Mass366.18
IUPAC Nameethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@H]([C@H]1C(=O)N(C(C)(C)C)C(=O)N1C(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H25F3N2O4/c1-8-25-12(23)9(16(17,18)19)10-11(22)21(15(5,6)7)13(24)20(10)14(2,3)4/h9-10H,8H2,1-7H3/t9-,10-/m0/s1
InChIKeyDVOYCEJJCPZVIJ-UWVGGRQHSA-N
XLogP2.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate (CID 11314570) is ethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate is CCOC(=O)[C@H]([C@H]1C(=O)N(C(C)(C)C)C(=O)N1C(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate?
The InChIKey is DVOYCEJJCPZVIJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H25F3N2O4/c1-8-25-12(23)9(16(17,18)19)10-11(22)21(15(5,6)7)13(24)20(10)14(2,3)4/h9-10H,8H2,1-7H3/t9-,10-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate?
ethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate has a molecular weight of 366.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 11314570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).