(5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one

C20H31NOS — CID 24789324

IUPAC(5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
SMILESC[C@@H](CSc1ccccc1)CN1CC[C@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C20H31NOS/c1-16(15-23-18-8-6-5-7-9-18)14-21-13-12-17(20(2,3)4)10-11-19(21)22/h5-9,16-17H,10-15H2,1-4H3/t16-,17-/m1/s1
InChIKeyOCAFWRBPNCJSCC-IAGOWNOFSA-N
MW333.54 g/mol
LogP5.09
Rot. Bonds5

About (5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one

(5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one (PubChem CID 24789324) has the molecular formula C20H31NOS and a molecular weight of 333.54 g/mol. Its IUPAC name is (5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
PubChem CID24789324
Molecular FormulaC20H31NOS
Molecular Weight333.54 g/mol
Exact Mass333.21
IUPAC Name(5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
SMILESC[C@@H](CSc1ccccc1)CN1CC[C@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C20H31NOS/c1-16(15-23-18-8-6-5-7-9-18)14-21-13-12-17(20(2,3)4)10-11-19(21)22/h5-9,16-17H,10-15H2,1-4H3/t16-,17-/m1/s1
InChIKeyOCAFWRBPNCJSCC-IAGOWNOFSA-N
XLogP5.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one?
The IUPAC name of (5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one (CID 24789324) is (5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one.
What is the SMILES notation for (5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one?
The canonical SMILES for (5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one is C[C@@H](CSc1ccccc1)CN1CC[C@H](C(C)(C)C)CCC1=O.
What is the InChIKey of (5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one?
The InChIKey is OCAFWRBPNCJSCC-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H31NOS/c1-16(15-23-18-8-6-5-7-9-18)14-21-13-12-17(20(2,3)4)10-11-19(21)22/h5-9,16-17H,10-15H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of (5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one?
(5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one has a molecular weight of 333.54 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one is sourced from PubChem (CID 24789324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).