[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate

C22H27NO3S — CID 90974596

IUPAC[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate
SMILESCC(C)(C)Oc1ccc(C(OC(=O)N2CCCC2)Sc2ccccc2)cc1
InChIInChI=1S/C22H27NO3S/c1-22(2,3)26-18-13-11-17(12-14-18)20(27-19-9-5-4-6-10-19)25-21(24)23-15-7-8-16-23/h4-6,9-14,20H,7-8,15-16H2,1-3H3
InChIKeyLMEYOGGCCAOPNM-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.89
Rot. Bonds5

About [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate

[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate (PubChem CID 90974596) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate
PubChem CID90974596
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate
SMILESCC(C)(C)Oc1ccc(C(OC(=O)N2CCCC2)Sc2ccccc2)cc1
InChIInChI=1S/C22H27NO3S/c1-22(2,3)26-18-13-11-17(12-14-18)20(27-19-9-5-4-6-10-19)25-21(24)23-15-7-8-16-23/h4-6,9-14,20H,7-8,15-16H2,1-3H3
InChIKeyLMEYOGGCCAOPNM-UHFFFAOYSA-N
XLogP5.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate?
The IUPAC name of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate (CID 90974596) is [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate is CC(C)(C)Oc1ccc(C(OC(=O)N2CCCC2)Sc2ccccc2)cc1.
What is the InChIKey of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate?
The InChIKey is LMEYOGGCCAOPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-22(2,3)26-18-13-11-17(12-14-18)20(27-19-9-5-4-6-10-19)25-21(24)23-15-7-8-16-23/h4-6,9-14,20H,7-8,15-16H2,1-3H3.
What are the key properties of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate?
[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 90974596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).