(2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine

C20H26N2O3S — CID 70200187

IUPAC(2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine
SMILESCOc1ccc(S(C)(=O)=O)cc1C[C@H]1CCCN(N)[C@H]1c1ccccc1
InChIInChI=1S/C20H26N2O3S/c1-25-19-11-10-18(26(2,23)24)14-17(19)13-16-9-6-12-22(21)20(16)15-7-4-3-5-8-15/h3-5,7-8,10-11,14,16,20H,6,9,12-13,21H2,1-2H3/t16-,20+/m1/s1
InChIKeyJCYMCKHAYPBQHY-UZLBHIALSA-N
MW374.51 g/mol
LogP2.97
Rot. Bonds5

About (2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine

(2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine (PubChem CID 70200187) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is (2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine.

Molecular Properties

Compound Name(2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine
PubChem CID70200187
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name(2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine
SMILESCOc1ccc(S(C)(=O)=O)cc1C[C@H]1CCCN(N)[C@H]1c1ccccc1
InChIInChI=1S/C20H26N2O3S/c1-25-19-11-10-18(26(2,23)24)14-17(19)13-16-9-6-12-22(21)20(16)15-7-4-3-5-8-15/h3-5,7-8,10-11,14,16,20H,6,9,12-13,21H2,1-2H3/t16-,20+/m1/s1
InChIKeyJCYMCKHAYPBQHY-UZLBHIALSA-N
XLogP2.97
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine?
The IUPAC name of (2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine (CID 70200187) is (2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine.
What is the SMILES notation for (2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine?
The canonical SMILES for (2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine is COc1ccc(S(C)(=O)=O)cc1C[C@H]1CCCN(N)[C@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine?
The InChIKey is JCYMCKHAYPBQHY-UZLBHIALSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-25-19-11-10-18(26(2,23)24)14-17(19)13-16-9-6-12-22(21)20(16)15-7-4-3-5-8-15/h3-5,7-8,10-11,14,16,20H,6,9,12-13,21H2,1-2H3/t16-,20+/m1/s1.
What are the key properties of (2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine?
(2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine has a molecular weight of 374.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine is sourced from PubChem (CID 70200187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).