ethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate

C19H27NO4S — CID 23723673

IUPACethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate
SMILESC=CCS(=O)(=O)N1CCCC(Cc2ccccc2C)(C(=O)OCC)C1
InChIInChI=1S/C19H27NO4S/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/h4,6-7,9-10H,1,5,8,11-15H2,2-3H3
InChIKeyKQIHGGRKLKDAPI-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.70
Rot. Bonds7

About ethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate

ethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate (PubChem CID 23723673) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is ethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate
PubChem CID23723673
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Nameethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate
SMILESC=CCS(=O)(=O)N1CCCC(Cc2ccccc2C)(C(=O)OCC)C1
InChIInChI=1S/C19H27NO4S/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/h4,6-7,9-10H,1,5,8,11-15H2,2-3H3
InChIKeyKQIHGGRKLKDAPI-UHFFFAOYSA-N
XLogP2.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
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 ethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate (CID 23723673) is ethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate is C=CCS(=O)(=O)N1CCCC(Cc2ccccc2C)(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate?
The InChIKey is KQIHGGRKLKDAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/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/h4,6-7,9-10H,1,5,8,11-15H2,2-3H3.
What are the key properties of ethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate?
ethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate has a molecular weight of 365.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylphenyl)methyl]-1-prop-2-enylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 23723673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).