ethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate

C16H22ClNO2 — CID 11346983

IUPACethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-3-20-16(19)10-13-11-18(2)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,3,8-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyCCNMVRNLMHBYSJ-DZGCQCFKSA-N
MW295.81 g/mol
LogP3.33
Rot. Bonds4

About ethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate

ethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate (PubChem CID 11346983) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate
PubChem CID11346983
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Nameethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-3-20-16(19)10-13-11-18(2)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,3,8-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyCCNMVRNLMHBYSJ-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 ethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate (CID 11346983) is ethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate is CCOC(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate?
The InChIKey is CCNMVRNLMHBYSJ-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-3-20-16(19)10-13-11-18(2)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,3,8-11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of ethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate?
ethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate 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 ethyl 2-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]acetate is sourced from PubChem (CID 11346983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).