(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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Related Compounds

3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one
CID 150999414
2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride
CID 172722423
(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine
CID 70211297
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one
CID 160723313
(2R,3R)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)piperidin-1-amine
CID 174272241
N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide
CID 67851355
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride
CID 172724889
2-phenyl-3-[[5-propyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine
CID 67848360
(2S,3S)-2-phenyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-1-amine
CID 69239676
(2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone
CID 126807281
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 67584556
(2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
CID 67586192

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).