tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate

C14H23F2NO4 — CID 118102742

IUPACtert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C(C)C[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23F2NO4/c1-9(11(18)20-5)6-10-7-14(15,16)8-17(10)12(19)21-13(2,3)4/h9-10H,6-8H2,1-5H3/t9?,10-/m0/s1
InChIKeyNMOGZGRHBAPSPH-AXDSSHIGSA-N
MW307.34 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate (PubChem CID 118102742) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
PubChem CID118102742
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Nametert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C(C)C[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23F2NO4/c1-9(11(18)20-5)6-10-7-14(15,16)8-17(10)12(19)21-13(2,3)4/h9-10H,6-8H2,1-5H3/t9?,10-/m0/s1
InChIKeyNMOGZGRHBAPSPH-AXDSSHIGSA-N
XLogP2.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate (CID 118102742) is tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate is COC(=O)C(C)C[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate?
The InChIKey is NMOGZGRHBAPSPH-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-9(11(18)20-5)6-10-7-14(15,16)8-17(10)12(19)21-13(2,3)4/h9-10H,6-8H2,1-5H3/t9?,10-/m0/s1.
What are the key properties of tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate has a molecular weight of 307.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118102742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).