ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate

C29H30Cl2N2O4 — CID 118632013

About ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate

ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate (PubChem CID 118632013) has the molecular formula C29H30Cl2N2O4 and a molecular weight of 541.48 g/mol. Its IUPAC name is ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
• PubChem CID: 118632013
• Molecular Formula: C29H30Cl2N2O4
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.16
• IUPAC Name: ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
• SMILES: CCC[C@H](C(=O)OCC)N1C(=O)[C@H](Cc2ccncc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H30Cl2N2O4/c1-3-5-24(29(35)36-4-2)33-26(20-6-10-22(30)11-7-20)27(21-8-12-23(31)13-9-21)37-25(28(33)34)18-19-14-16-32-17-15-19/h6-17,24-27H,3-5,18H2,1-2H3/t24-,25+,26-,27+/m1/s1
• InChIKey: ALMRQIINYBSHJQ-RAVGUYNFSA-N
• XLogP: 6.37
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate?

The IUPAC name of ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate (CID 118632013) is ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate.

What is the SMILES notation for ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate?

The canonical SMILES for ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate is CCC[C@H](C(=O)OCC)N1C(=O)[C@H](Cc2ccncc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate?

The InChIKey is ALMRQIINYBSHJQ-RAVGUYNFSA-N. The full InChI is InChI=1S/C29H30Cl2N2O4/c1-3-5-24(29(35)36-4-2)33-26(20-6-10-22(30)11-7-20)27(21-8-12-23(31)13-9-21)37-25(28(33)34)18-19-14-16-32-17-15-19/h6-17,24-27H,3-5,18H2,1-2H3/t24-,25+,26-,27+/m1/s1.

What are the key properties of ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate?

ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate has a molecular weight of 541.48 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate is sourced from PubChem (CID 118632013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).