(3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one

C11H21NO3S — CID 142017352

IUPAC(3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one
SMILESCC(=O)[C@@H](N)CS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C11H21NO3S/c1-9(13)11(12)8-16(14,15)7-10-5-3-2-4-6-10/h10-11H,2-8,12H2,1H3/t11-/m0/s1
InChIKeyRDQZQBIMRHRSOD-NSHDSACASA-N
MW247.36 g/mol
LogP0.90
Rot. Bonds5

About (3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one

(3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one (PubChem CID 142017352) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is (3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one
PubChem CID142017352
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name(3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one
SMILESCC(=O)[C@@H](N)CS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C11H21NO3S/c1-9(13)11(12)8-16(14,15)7-10-5-3-2-4-6-10/h10-11H,2-8,12H2,1H3/t11-/m0/s1
InChIKeyRDQZQBIMRHRSOD-NSHDSACASA-N
XLogP0.90
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one?
The IUPAC name of (3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one (CID 142017352) is (3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one.
What is the SMILES notation for (3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one?
The canonical SMILES for (3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one is CC(=O)[C@@H](N)CS(=O)(=O)CC1CCCCC1.
What is the InChIKey of (3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one?
The InChIKey is RDQZQBIMRHRSOD-NSHDSACASA-N. The full InChI is InChI=1S/C11H21NO3S/c1-9(13)11(12)8-16(14,15)7-10-5-3-2-4-6-10/h10-11H,2-8,12H2,1H3/t11-/m0/s1.
What are the key properties of (3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one?
(3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one has a molecular weight of 247.36 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one is sourced from PubChem (CID 142017352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).