phenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate

C20H23NO2S — CID 11313852

IUPACphenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(Sc1ccccc1)C1CCCN1C(=O)Oc1ccccc1
InChIInChI=1S/C20H23NO2S/c1-20(2,24-17-12-7-4-8-13-17)18-14-9-15-21(18)19(22)23-16-10-5-3-6-11-16/h3-8,10-13,18H,9,14-15H2,1-2H3
InChIKeyXDNFHWVUEMMUCN-UHFFFAOYSA-N
MW341.48 g/mol
LogP5.22
Rot. Bonds4

About phenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate

phenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 11313852) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is phenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate
PubChem CID11313852
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Namephenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(Sc1ccccc1)C1CCCN1C(=O)Oc1ccccc1
InChIInChI=1S/C20H23NO2S/c1-20(2,24-17-12-7-4-8-13-17)18-14-9-15-21(18)19(22)23-16-10-5-3-6-11-16/h3-8,10-13,18H,9,14-15H2,1-2H3
InChIKeyXDNFHWVUEMMUCN-UHFFFAOYSA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl 2-methylpyrrolidine-1-carboxylate
CID 64593255
phenyl (2S)-2-methoxypyrrolidine-1-carboxylate
CID 129388318
phenyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 63765586
phenyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357683
phenyl 2-(2-hydroxypropyl)pyrrolidine-1-carboxylate
CID 79546809
(2-chlorophenyl) 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 175094409
(2-fluorophenyl) 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 175350833
phenyl 2-[(4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 655757
phenyl (2R)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126004394
phenyl (2S)-2-[[(2S)-butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 41374824
phenyl 2-(cyclohexylcarbamoyl)pyrrolidine-1-carboxylate
CID 3112487
phenyl (2R)-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 800862

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of phenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate (CID 11313852) is phenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate is CC(C)(Sc1ccccc1)C1CCCN1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is XDNFHWVUEMMUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-20(2,24-17-12-7-4-8-13-17)18-14-9-15-21(18)19(22)23-16-10-5-3-6-11-16/h3-8,10-13,18H,9,14-15H2,1-2H3.
What are the key properties of phenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate?
phenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 341.48 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(2-phenylsulfanylpropan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11313852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).