methyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate

C16H22ClNO2 — CID 11358387

IUPACmethyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-4,6-7,13,15H,5,8-11H2,1-2H3/t13-,15+/m0/s1
InChIKeySIYIRYGVXKJWOM-DZGCQCFKSA-N
MW295.81 g/mol
LogP3.33
Rot. Bonds4

About methyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate

methyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate (PubChem CID 11358387) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is methyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate
PubChem CID11358387
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Namemethyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-4,6-7,13,15H,5,8-11H2,1-2H3/t13-,15+/m0/s1
InChIKeySIYIRYGVXKJWOM-DZGCQCFKSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate (CID 11358387) is methyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate is COC(=O)CC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate?
The InChIKey is SIYIRYGVXKJWOM-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-4,6-7,13,15H,5,8-11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of methyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate?
methyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate has a molecular weight of 295.81 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]propanoate is sourced from PubChem (CID 11358387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).