(3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H16F3NO4 — CID 120951060

IUPAC(3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1oc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C14H16F3NO4/c1-3-10-7(2)4-11(22-10)12(19)18-5-8(13(20)21)9(6-18)14(15,16)17/h4,8-9H,3,5-6H2,1-2H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyQYDUFRRXPUZHEC-RKDXNWHRSA-N
MW319.28 g/mol
LogP2.49
Rot. Bonds3

About (3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951060) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is (3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951060
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name(3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1oc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C14H16F3NO4/c1-3-10-7(2)4-11(22-10)12(19)18-5-8(13(20)21)9(6-18)14(15,16)17/h4,8-9H,3,5-6H2,1-2H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyQYDUFRRXPUZHEC-RKDXNWHRSA-N
XLogP2.49
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951060) is (3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1oc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C.
What is the InChIKey of (3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QYDUFRRXPUZHEC-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-3-10-7(2)4-11(22-10)12(19)18-5-8(13(20)21)9(6-18)14(15,16)17/h4,8-9H,3,5-6H2,1-2H3,(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-ethyl-4-methylfuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).