methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate

C17H23NO2 — CID 10802241

IUPACmethyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate
SMILESC=CCc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C17H23NO2/c1-4-5-13-6-8-14(9-7-13)15-10-11-18(2)12-16(15)17(19)20-3/h4,6-9,15-16H,1,5,10-12H2,2-3H3/t15-,16-/m1/s1
InChIKeyDGCNABOMMDHQQW-HZPDHXFCSA-N
MW273.38 g/mol
LogP2.62
Rot. Bonds4

About methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate

methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate (PubChem CID 10802241) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate
PubChem CID10802241
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namemethyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate
SMILESC=CCc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C17H23NO2/c1-4-5-13-6-8-14(9-7-13)15-10-11-18(2)12-16(15)17(19)20-3/h4,6-9,15-16H,1,5,10-12H2,2-3H3/t15-,16-/m1/s1
InChIKeyDGCNABOMMDHQQW-HZPDHXFCSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate (CID 10802241) is methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate is C=CCc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate?
The InChIKey is DGCNABOMMDHQQW-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-5-13-6-8-14(9-7-13)15-10-11-18(2)12-16(15)17(19)20-3/h4,6-9,15-16H,1,5,10-12H2,2-3H3/t15-,16-/m1/s1.
What are the key properties of methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate?
methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate is sourced from PubChem (CID 10802241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).