trans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine

C12H23NO2S — CID 97003810

IUPACtrans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine
SMILESCC(C)=CCN(C)[C@H]1CCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C12H23NO2S/c1-10(2)8-9-13(3)11-6-5-7-12(11)16(4,14)15/h8,11-12H,5-7,9H2,1-4H3/t11-,12-/m0/s1
InChIKeyAZEKOFUKIRALTA-RYUDHWBXSA-N
MW245.39 g/mol
LogP1.85
Rot. Bonds4

About trans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine

trans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine (PubChem CID 97003810) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is trans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine
PubChem CID97003810
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nametrans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine
SMILESCC(C)=CCN(C)[C@H]1CCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C12H23NO2S/c1-10(2)8-9-13(3)11-6-5-7-12(11)16(4,14)15/h8,11-12H,5-7,9H2,1-4H3/t11-,12-/m0/s1
InChIKeyAZEKOFUKIRALTA-RYUDHWBXSA-N
XLogP1.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine?
The IUPAC name of trans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine (CID 97003810) is trans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine.
What is the SMILES notation for trans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine?
The canonical SMILES for trans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine is CC(C)=CCN(C)[C@H]1CCC[C@@H]1S(C)(=O)=O.
What is the InChIKey of trans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine?
The InChIKey is AZEKOFUKIRALTA-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10(2)8-9-13(3)11-6-5-7-12(11)16(4,14)15/h8,11-12H,5-7,9H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine?
trans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine has a molecular weight of 245.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-methyl-N-(3-methylbut-2-enyl)-2-methylsulfonylcyclopentan-1-amine is sourced from PubChem (CID 97003810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).