(4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol

C12H23NO3S — CID 164638158

IUPAC(4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol
SMILESCC1(C)C[C@@H](O)CCN(S(=O)(=O)CC2CC2)C1
InChIInChI=1S/C12H23NO3S/c1-12(2)7-11(14)5-6-13(9-12)17(15,16)8-10-3-4-10/h10-11,14H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyJHBYALULBQOGKA-NSHDSACASA-N
MW261.39 g/mol
LogP1.21
Rot. Bonds3

About (4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol

(4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol (PubChem CID 164638158) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is (4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol.

Molecular Properties

Compound Name(4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol
PubChem CID164638158
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name(4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol
SMILESCC1(C)C[C@@H](O)CCN(S(=O)(=O)CC2CC2)C1
InChIInChI=1S/C12H23NO3S/c1-12(2)7-11(14)5-6-13(9-12)17(15,16)8-10-3-4-10/h10-11,14H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyJHBYALULBQOGKA-NSHDSACASA-N
XLogP1.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol?
The IUPAC name of (4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol (CID 164638158) is (4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol.
What is the SMILES notation for (4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol?
The canonical SMILES for (4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol is CC1(C)C[C@@H](O)CCN(S(=O)(=O)CC2CC2)C1.
What is the InChIKey of (4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol?
The InChIKey is JHBYALULBQOGKA-NSHDSACASA-N. The full InChI is InChI=1S/C12H23NO3S/c1-12(2)7-11(14)5-6-13(9-12)17(15,16)8-10-3-4-10/h10-11,14H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol?
(4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol has a molecular weight of 261.39 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(cyclopropylmethylsulfonyl)-6,6-dimethylazepan-4-ol is sourced from PubChem (CID 164638158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).