propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

C16H22F2N2O2S — CID 10154558

IUPACpropan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](S)C[C@H]1CNCc1cc(F)ccc1F
InChIInChI=1S/C16H22F2N2O2S/c1-10(2)22-16(21)20-9-14(23)6-13(20)8-19-7-11-5-12(17)3-4-15(11)18/h3-5,10,13-14,19,23H,6-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyKPTREEYKORVOGB-UONOGXRCSA-N
MW344.43 g/mol
LogP2.97
Rot. Bonds5

About propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 10154558) has the molecular formula C16H22F2N2O2S and a molecular weight of 344.43 g/mol. Its IUPAC name is propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID10154558
Molecular FormulaC16H22F2N2O2S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Namepropan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](S)C[C@H]1CNCc1cc(F)ccc1F
InChIInChI=1S/C16H22F2N2O2S/c1-10(2)22-16(21)20-9-14(23)6-13(20)8-19-7-11-5-12(17)3-4-15(11)18/h3-5,10,13-14,19,23H,6-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyKPTREEYKORVOGB-UONOGXRCSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 10154558) is propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is CC(C)OC(=O)N1C[C@H](S)C[C@H]1CNCc1cc(F)ccc1F.
What is the InChIKey of propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is KPTREEYKORVOGB-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22F2N2O2S/c1-10(2)22-16(21)20-9-14(23)6-13(20)8-19-7-11-5-12(17)3-4-15(11)18/h3-5,10,13-14,19,23H,6-9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 344.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10154558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).