ethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate

C16H17F3N2O4 — CID 175887350

IUPACethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(=O)/N=C(\C)C(F)(F)F)n2c1CCC2
InChIInChI=1S/C16H17F3N2O4/c1-4-25-15(24)11-8(2)12(21-7-5-6-10(11)21)13(22)14(23)20-9(3)16(17,18)19/h4-7H2,1-3H3/b20-9+
InChIKeyVBEFNFYWISYVGP-AWQFTUOYSA-N
MW358.32 g/mol
LogP2.65
Rot. Bonds4

About ethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate

ethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate (PubChem CID 175887350) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is ethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate
PubChem CID175887350
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Nameethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)C(=O)/N=C(\C)C(F)(F)F)n2c1CCC2
InChIInChI=1S/C16H17F3N2O4/c1-4-25-15(24)11-8(2)12(21-7-5-6-10(11)21)13(22)14(23)20-9(3)16(17,18)19/h4-7H2,1-3H3/b20-9+
InChIKeyVBEFNFYWISYVGP-AWQFTUOYSA-N
XLogP2.65
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The IUPAC name of ethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate (CID 175887350) is ethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate is CCOC(=O)c1c(C)c(C(=O)C(=O)/N=C(\C)C(F)(F)F)n2c1CCC2.
What is the InChIKey of ethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The InChIKey is VBEFNFYWISYVGP-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-4-25-15(24)11-8(2)12(21-7-5-6-10(11)21)13(22)14(23)20-9(3)16(17,18)19/h4-7H2,1-3H3/b20-9+.
What are the key properties of ethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
ethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate has a molecular weight of 358.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 175887350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).