ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate

C13H20F3NO3 — CID 99841022

IUPACethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)CCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c1-4-20-11(19)12(9(2)3)5-6-17(8-12)10(18)7-13(14,15)16/h9H,4-8H2,1-3H3/t12-/m1/s1
InChIKeyXOJDSRMRFXNTBM-GFCCVEGCSA-N
MW295.30 g/mol
LogP2.38
Rot. Bonds4

About ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate

ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate (PubChem CID 99841022) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate
PubChem CID99841022
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Nameethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)CCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c1-4-20-11(19)12(9(2)3)5-6-17(8-12)10(18)7-13(14,15)16/h9H,4-8H2,1-3H3/t12-/m1/s1
InChIKeyXOJDSRMRFXNTBM-GFCCVEGCSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate (CID 99841022) is ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@]1(C(C)C)CCN(C(=O)CC(F)(F)F)C1.
What is the InChIKey of ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate?
The InChIKey is XOJDSRMRFXNTBM-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-4-20-11(19)12(9(2)3)5-6-17(8-12)10(18)7-13(14,15)16/h9H,4-8H2,1-3H3/t12-/m1/s1.
What are the key properties of ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate?
ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 99841022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).