ethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate

C14H22F2N2O3 — CID 163713456

IUPACethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC/C=C\CC(F)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OCC
InChIInChI=1S/C14H22F2N2O3/c1-3-5-6-7-12(16)17-13(19)11-8-10(15)9-18(11)14(20)21-4-2/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,17,19)/b6-5-/t10-,11+,12?/m1/s1
InChIKeyKLHBIRYYMSQKQT-ZYDFCBAJSA-N
MW304.34 g/mol
LogP2.32
Rot. Bonds6

About ethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate

ethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 163713456) has the molecular formula C14H22F2N2O3 and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID163713456
Molecular FormulaC14H22F2N2O3
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Nameethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC/C=C\CC(F)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OCC
InChIInChI=1S/C14H22F2N2O3/c1-3-5-6-7-12(16)17-13(19)11-8-10(15)9-18(11)14(20)21-4-2/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,17,19)/b6-5-/t10-,11+,12?/m1/s1
InChIKeyKLHBIRYYMSQKQT-ZYDFCBAJSA-N
XLogP2.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate (CID 163713456) is ethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate is CC/C=C\CC(F)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OCC.
What is the InChIKey of ethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KLHBIRYYMSQKQT-ZYDFCBAJSA-N. The full InChI is InChI=1S/C14H22F2N2O3/c1-3-5-6-7-12(16)17-13(19)11-8-10(15)9-18(11)14(20)21-4-2/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,17,19)/b6-5-/t10-,11+,12?/m1/s1.
What are the key properties of ethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate?
ethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-fluoro-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163713456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).