cis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide

C10H17NO4S — CID 154841315

IUPACcis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide
SMILESCC(=O)[C@@H]1C[C@H](C(=O)NS(C)(=O)=O)C1(C)C
InChIInChI=1S/C10H17NO4S/c1-6(12)7-5-8(10(7,2)3)9(13)11-16(4,14)15/h7-8H,5H2,1-4H3,(H,11,13)/t7-,8+/m0/s1
InChIKeyKGKXRBRHOUUTRN-JGVFFNPUSA-N
MW247.32 g/mol
LogP0.31
Rot. Bonds3

About cis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide

cis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide (PubChem CID 154841315) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is cis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide
PubChem CID154841315
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Namecis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide
SMILESCC(=O)[C@@H]1C[C@H](C(=O)NS(C)(=O)=O)C1(C)C
InChIInChI=1S/C10H17NO4S/c1-6(12)7-5-8(10(7,2)3)9(13)11-16(4,14)15/h7-8H,5H2,1-4H3,(H,11,13)/t7-,8+/m0/s1
InChIKeyKGKXRBRHOUUTRN-JGVFFNPUSA-N
XLogP0.31
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide (CID 154841315) is cis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide is CC(=O)[C@@H]1C[C@H](C(=O)NS(C)(=O)=O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide?
The InChIKey is KGKXRBRHOUUTRN-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-6(12)7-5-8(10(7,2)3)9(13)11-16(4,14)15/h7-8H,5H2,1-4H3,(H,11,13)/t7-,8+/m0/s1.
What are the key properties of cis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide?
cis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide has a molecular weight of 247.32 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-acetyl-2,2-dimethyl-N-methylsulfonylcyclobutane-1-carboxamide is sourced from PubChem (CID 154841315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).