tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate

C18H23NO4S — CID 71236966

IUPACtert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate
SMILESCCCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@]1(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4S/c1-5-11-24(21,22)15-14(13-9-7-6-8-10-13)18(15,12-19)16(20)23-17(2,3)4/h6-10,14-15H,5,11H2,1-4H3/t14-,15-,18-/m0/s1
InChIKeyDZPFJPZEIZONDG-MPGHIAIKSA-N
MW349.45 g/mol
LogP2.83
Rot. Bonds5

About tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate

tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate (PubChem CID 71236966) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate
PubChem CID71236966
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Nametert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate
SMILESCCCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@]1(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4S/c1-5-11-24(21,22)15-14(13-9-7-6-8-10-13)18(15,12-19)16(20)23-17(2,3)4/h6-10,14-15H,5,11H2,1-4H3/t14-,15-,18-/m0/s1
InChIKeyDZPFJPZEIZONDG-MPGHIAIKSA-N
XLogP2.83
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate (CID 71236966) is tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate is CCCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@]1(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate?
The InChIKey is DZPFJPZEIZONDG-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-5-11-24(21,22)15-14(13-9-7-6-8-10-13)18(15,12-19)16(20)23-17(2,3)4/h6-10,14-15H,5,11H2,1-4H3/t14-,15-,18-/m0/s1.
What are the key properties of tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate?
tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 71236966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).