tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate

C12H22FNO2 — CID 118444573

IUPACtert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C12H22FNO2/c1-8(2)9-6-14(7-10(9)13)11(15)16-12(3,4)5/h8-10H,6-7H2,1-5H3/t9-,10-/m1/s1
InChIKeyVTUWGPABESNMGI-NXEZZACHSA-N
MW231.31 g/mol
LogP2.85
Rot. Bonds1

About tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 118444573) has the molecular formula C12H22FNO2 and a molecular weight of 231.31 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID118444573
Molecular FormulaC12H22FNO2
Molecular Weight231.31 g/mol
Exact Mass231.16
IUPAC Nametert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C12H22FNO2/c1-8(2)9-6-14(7-10(9)13)11(15)16-12(3,4)5/h8-10H,6-7H2,1-5H3/t9-,10-/m1/s1
InChIKeyVTUWGPABESNMGI-NXEZZACHSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate (CID 118444573) is tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate is CC(C)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1F.
What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is VTUWGPABESNMGI-NXEZZACHSA-N. The full InChI is InChI=1S/C12H22FNO2/c1-8(2)9-6-14(7-10(9)13)11(15)16-12(3,4)5/h8-10H,6-7H2,1-5H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 231.31 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-fluoro-4-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118444573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).