ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate

C23H29ClN2O3 — CID 142706801

IUPACethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCCC[C@@H]1OCc1cc(-c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C23H29ClN2O3/c1-2-28-23(27)7-5-15-26-14-4-3-6-22(26)29-17-21-16-19(12-13-25-21)18-8-10-20(24)11-9-18/h8-13,16,22H,2-7,14-15,17H2,1H3/t22-/m0/s1
InChIKeyJJTYMFIMIALGJS-QFIPXVFZSA-N
MW416.95 g/mol
LogP5.07
Rot. Bonds9

About ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate

ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate (PubChem CID 142706801) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate
PubChem CID142706801
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Nameethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCCC[C@@H]1OCc1cc(-c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C23H29ClN2O3/c1-2-28-23(27)7-5-15-26-14-4-3-6-22(26)29-17-21-16-19(12-13-25-21)18-8-10-20(24)11-9-18/h8-13,16,22H,2-7,14-15,17H2,1H3/t22-/m0/s1
InChIKeyJJTYMFIMIALGJS-QFIPXVFZSA-N
XLogP5.07
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate?
The IUPAC name of ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate (CID 142706801) is ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate is CCOC(=O)CCCN1CCCC[C@@H]1OCc1cc(-c2ccc(Cl)cc2)ccn1.
What is the InChIKey of ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate?
The InChIKey is JJTYMFIMIALGJS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-2-28-23(27)7-5-15-26-14-4-3-6-22(26)29-17-21-16-19(12-13-25-21)18-8-10-20(24)11-9-18/h8-13,16,22H,2-7,14-15,17H2,1H3/t22-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate?
ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate has a molecular weight of 416.95 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[[4-(4-chlorophenyl)-2-pyridinyl]methoxy]piperidin-1-yl]butanoate is sourced from PubChem (CID 142706801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).