tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate

C14H21F2N3O2 — CID 80999175

IUPACtert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1Cc1nccn1C(F)F
InChIInChI=1S/C14H21F2N3O2/c1-14(2,3)21-12(20)10-5-4-7-18(10)9-11-17-6-8-19(11)13(15)16/h6,8,10,13H,4-5,7,9H2,1-3H3/t10-/m0/s1
InChIKeySPXIOKVXPXUULE-JTQLQIEISA-N
MW301.34 g/mol
LogP2.58
Rot. Bonds4

About tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 80999175) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID80999175
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Nametert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1Cc1nccn1C(F)F
InChIInChI=1S/C14H21F2N3O2/c1-14(2,3)21-12(20)10-5-4-7-18(10)9-11-17-6-8-19(11)13(15)16/h6,8,10,13H,4-5,7,9H2,1-3H3/t10-/m0/s1
InChIKeySPXIOKVXPXUULE-JTQLQIEISA-N
XLogP2.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate (CID 80999175) is tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1Cc1nccn1C(F)F.
What is the InChIKey of tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is SPXIOKVXPXUULE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-14(2,3)21-12(20)10-5-4-7-18(10)9-11-17-6-8-19(11)13(15)16/h6,8,10,13H,4-5,7,9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 80999175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).