ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate

C25H30FNO5 — CID 90809282

IUPACethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CCOC)C[C@H](C(=O)c2cccc(O)c2)[C@@H]1c1cccc(F)c1C
InChIInChI=1S/C25H30FNO5/c1-4-32-25(30)21-15-27(11-12-31-3)14-20(24(29)17-7-5-8-18(28)13-17)23(21)19-9-6-10-22(26)16(19)2/h5-10,13,20-21,23,28H,4,11-12,14-15H2,1-3H3/t20-,21-,23-/m0/s1
InChIKeyZXIXYGJUJCSMLC-FUDKSRODSA-N
MW443.52 g/mol
LogP3.56
Rot. Bonds8

About ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate

ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate (PubChem CID 90809282) has the molecular formula C25H30FNO5 and a molecular weight of 443.52 g/mol. Its IUPAC name is ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate
PubChem CID90809282
Molecular FormulaC25H30FNO5
Molecular Weight443.52 g/mol
Exact Mass443.21
IUPAC Nameethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CCOC)C[C@H](C(=O)c2cccc(O)c2)[C@@H]1c1cccc(F)c1C
InChIInChI=1S/C25H30FNO5/c1-4-32-25(30)21-15-27(11-12-31-3)14-20(24(29)17-7-5-8-18(28)13-17)23(21)19-9-6-10-22(26)16(19)2/h5-10,13,20-21,23,28H,4,11-12,14-15H2,1-3H3/t20-,21-,23-/m0/s1
InChIKeyZXIXYGJUJCSMLC-FUDKSRODSA-N
XLogP3.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate (CID 90809282) is ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CN(CCOC)C[C@H](C(=O)c2cccc(O)c2)[C@@H]1c1cccc(F)c1C.
What is the InChIKey of ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate?
The InChIKey is ZXIXYGJUJCSMLC-FUDKSRODSA-N. The full InChI is InChI=1S/C25H30FNO5/c1-4-32-25(30)21-15-27(11-12-31-3)14-20(24(29)17-7-5-8-18(28)13-17)23(21)19-9-6-10-22(26)16(19)2/h5-10,13,20-21,23,28H,4,11-12,14-15H2,1-3H3/t20-,21-,23-/m0/s1.
What are the key properties of ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate?
ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate is sourced from PubChem (CID 90809282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).