methyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate

C16H20ClNO2 — CID 11403630

IUPACmethyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-8,13,15H,9-11H2,1-2H3/b8-5+/t13-,15+/m0/s1
InChIKeyPYSPNZYJFHNGTR-FFAUQURTSA-N
MW293.79 g/mol
LogP3.10
Rot. Bonds3

About methyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate

methyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate (PubChem CID 11403630) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is methyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate
PubChem CID11403630
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Namemethyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-8,13,15H,9-11H2,1-2H3/b8-5+/t13-,15+/m0/s1
InChIKeyPYSPNZYJFHNGTR-FFAUQURTSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate (CID 11403630) is methyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate is COC(=O)/C=C/[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate?
The InChIKey is PYSPNZYJFHNGTR-FFAUQURTSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-8,13,15H,9-11H2,1-2H3/b8-5+/t13-,15+/m0/s1.
What are the key properties of methyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate?
methyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate has a molecular weight of 293.79 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]prop-2-enoate is sourced from PubChem (CID 11403630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).