ethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate

C19H29NO4S — CID 42464922

IUPACethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate
SMILESCCCS(=O)(=O)N1CCC[C@@](Cc2ccccc2C)(C(=O)OCC)C1
InChIInChI=1S/C19H29NO4S/c1-4-13-25(22,23)20-12-8-11-19(15-20,18(21)24-5-2)14-17-10-7-6-9-16(17)3/h6-7,9-10H,4-5,8,11-15H2,1-3H3/t19-/m0/s1
InChIKeyQPAASXSOGWNCOX-IBGZPJMESA-N
MW367.51 g/mol
LogP2.92
Rot. Bonds7

About ethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate

ethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate (PubChem CID 42464922) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate
PubChem CID42464922
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Nameethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate
SMILESCCCS(=O)(=O)N1CCC[C@@](Cc2ccccc2C)(C(=O)OCC)C1
InChIInChI=1S/C19H29NO4S/c1-4-13-25(22,23)20-12-8-11-19(15-20,18(21)24-5-2)14-17-10-7-6-9-16(17)3/h6-7,9-10H,4-5,8,11-15H2,1-3H3/t19-/m0/s1
InChIKeyQPAASXSOGWNCOX-IBGZPJMESA-N
XLogP2.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate (CID 42464922) is ethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate is CCCS(=O)(=O)N1CCC[C@@](Cc2ccccc2C)(C(=O)OCC)C1.
What is the InChIKey of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate?
The InChIKey is QPAASXSOGWNCOX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H29NO4S/c1-4-13-25(22,23)20-12-8-11-19(15-20,18(21)24-5-2)14-17-10-7-6-9-16(17)3/h6-7,9-10H,4-5,8,11-15H2,1-3H3/t19-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate?
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate has a molecular weight of 367.51 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-methylphenyl)methyl]-1-propylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 42464922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).