tert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate

C16H20F2N2O2 — CID 66694349

IUPACtert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C1C=C(C#N)C=C(F)C1
InChIInChI=1S/C16H20F2N2O2/c1-16(2,3)22-15(21)20-9-13(18)7-14(20)11-4-10(8-19)5-12(17)6-11/h4-5,11,13-14H,6-7,9H2,1-3H3/t11?,13-,14+/m0/s1
InChIKeyPZVBKUIFXCDAFD-SBKAZOPESA-N
MW310.34 g/mol
LogP3.66
Rot. Bonds1

About tert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 66694349) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID66694349
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Nametert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C1C=C(C#N)C=C(F)C1
InChIInChI=1S/C16H20F2N2O2/c1-16(2,3)22-15(21)20-9-13(18)7-14(20)11-4-10(8-19)5-12(17)6-11/h4-5,11,13-14H,6-7,9H2,1-3H3/t11?,13-,14+/m0/s1
InChIKeyPZVBKUIFXCDAFD-SBKAZOPESA-N
XLogP3.66
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate (CID 66694349) is tert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C1C=C(C#N)C=C(F)C1.
What is the InChIKey of tert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is PZVBKUIFXCDAFD-SBKAZOPESA-N. The full InChI is InChI=1S/C16H20F2N2O2/c1-16(2,3)22-15(21)20-9-13(18)7-14(20)11-4-10(8-19)5-12(17)6-11/h4-5,11,13-14H,6-7,9H2,1-3H3/t11?,13-,14+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 310.34 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-(3-cyano-5-fluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 66694349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).