(3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine

C31H27NS2 — CID 12997036

IUPAC(3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine
SMILESc1ccc(CN2C[C@@H](Sc3ccc4ccccc4c3)[C@H](Sc3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C31H27NS2/c1-2-8-23(9-3-1)20-32-21-30(33-28-16-14-24-10-4-6-12-26(24)18-28)31(22-32)34-29-17-15-25-11-5-7-13-27(25)19-29/h1-19,30-31H,20-22H2/t30-,31-/m1/s1
InChIKeyMTHHKWUJEKBMCE-FIRIVFDPSA-N
MW477.70 g/mol
LogP8.13
Rot. Bonds6

About (3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine

(3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine (PubChem CID 12997036) has the molecular formula C31H27NS2 and a molecular weight of 477.70 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine
PubChem CID12997036
Molecular FormulaC31H27NS2
Molecular Weight477.70 g/mol
Exact Mass477.16
IUPAC Name(3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine
SMILESc1ccc(CN2C[C@@H](Sc3ccc4ccccc4c3)[C@H](Sc3ccc4ccccc4c3)C2)cc1
InChIInChI=1S/C31H27NS2/c1-2-8-23(9-3-1)20-32-21-30(33-28-16-14-24-10-4-6-12-26(24)18-28)31(22-32)34-29-17-15-25-11-5-7-13-27(25)19-29/h1-19,30-31H,20-22H2/t30-,31-/m1/s1
InChIKeyMTHHKWUJEKBMCE-FIRIVFDPSA-N
XLogP8.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine?
The IUPAC name of (3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine (CID 12997036) is (3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine.
What is the SMILES notation for (3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine?
The canonical SMILES for (3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine is c1ccc(CN2C[C@@H](Sc3ccc4ccccc4c3)[C@H](Sc3ccc4ccccc4c3)C2)cc1.
What is the InChIKey of (3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine?
The InChIKey is MTHHKWUJEKBMCE-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H27NS2/c1-2-8-23(9-3-1)20-32-21-30(33-28-16-14-24-10-4-6-12-26(24)18-28)31(22-32)34-29-17-15-25-11-5-7-13-27(25)19-29/h1-19,30-31H,20-22H2/t30-,31-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine?
(3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine has a molecular weight of 477.70 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-3,4-bis(naphthalen-2-ylsulfanyl)pyrrolidine is sourced from PubChem (CID 12997036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).