(3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine

C10H21NO3S — CID 167063224

IUPAC(3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine
SMILESC=C[C@@H](NCCC)[C@H](CS(C)(=O)=O)OC
InChIInChI=1S/C10H21NO3S/c1-5-7-11-9(6-2)10(14-3)8-15(4,12)13/h6,9-11H,2,5,7-8H2,1,3-4H3/t9-,10+/m1/s1
InChIKeyISLVJARIZJACTC-ZJUUUORDSA-N
MW235.35 g/mol
LogP0.60
Rot. Bonds8

About (3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine

(3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine (PubChem CID 167063224) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is (3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine.

Molecular Properties

Compound Name(3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine
PubChem CID167063224
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name(3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine
SMILESC=C[C@@H](NCCC)[C@H](CS(C)(=O)=O)OC
InChIInChI=1S/C10H21NO3S/c1-5-7-11-9(6-2)10(14-3)8-15(4,12)13/h6,9-11H,2,5,7-8H2,1,3-4H3/t9-,10+/m1/s1
InChIKeyISLVJARIZJACTC-ZJUUUORDSA-N
XLogP0.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine?
The IUPAC name of (3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine (CID 167063224) is (3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine.
What is the SMILES notation for (3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine?
The canonical SMILES for (3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine is C=C[C@@H](NCCC)[C@H](CS(C)(=O)=O)OC.
What is the InChIKey of (3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine?
The InChIKey is ISLVJARIZJACTC-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-5-7-11-9(6-2)10(14-3)8-15(4,12)13/h6,9-11H,2,5,7-8H2,1,3-4H3/t9-,10+/m1/s1.
What are the key properties of (3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine?
(3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine has a molecular weight of 235.35 g/mol, XLogP of 0.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-methoxy-5-methylsulfonyl-N-propylpent-1-en-3-amine is sourced from PubChem (CID 167063224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).