tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate

C16H27FN2O3 — CID 163529487

IUPACtert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC/C=C\CC(F)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27FN2O3/c1-5-6-7-10-13(17)18-14(20)12-9-8-11-19(12)15(21)22-16(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,18,20)/b7-6-/t12-,13?/m0/s1
InChIKeyDRRLRBGFOHMMAU-BAGCDHRJSA-N
MW314.40 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 163529487) has the molecular formula C16H27FN2O3 and a molecular weight of 314.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID163529487
Molecular FormulaC16H27FN2O3
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC Nametert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC/C=C\CC(F)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27FN2O3/c1-5-6-7-10-13(17)18-14(20)12-9-8-11-19(12)15(21)22-16(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,18,20)/b7-6-/t12-,13?/m0/s1
InChIKeyDRRLRBGFOHMMAU-BAGCDHRJSA-N
XLogP3.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.15
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 tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate (CID 163529487) is tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate is CC/C=C\CC(F)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DRRLRBGFOHMMAU-BAGCDHRJSA-N. The full InChI is InChI=1S/C16H27FN2O3/c1-5-6-7-10-13(17)18-14(20)12-9-8-11-19(12)15(21)22-16(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,18,20)/b7-6-/t12-,13?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 314.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163529487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).