methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate

C24H27ClN2O5 — CID 130459496

IUPACmethyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C[C@@]2(C)OC[C@@H](c3ccc(Cl)cc3)N(C(CO)C3CC3)C2=O)nc1
InChIInChI=1S/C24H27ClN2O5/c1-24(11-19-10-7-17(12-26-19)22(29)31-2)23(30)27(20(13-28)15-3-4-15)21(14-32-24)16-5-8-18(25)9-6-16/h5-10,12,15,20-21,28H,3-4,11,13-14H2,1-2H3/t20?,21-,24+/m0/s1
InChIKeyFYAVLJCJRGAMAR-UFGQEVIHSA-N
MW458.94 g/mol
LogP3.19
Rot. Bonds7

About methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate

methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate (PubChem CID 130459496) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
PubChem CID130459496
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Namemethyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C[C@@]2(C)OC[C@@H](c3ccc(Cl)cc3)N(C(CO)C3CC3)C2=O)nc1
InChIInChI=1S/C24H27ClN2O5/c1-24(11-19-10-7-17(12-26-19)22(29)31-2)23(30)27(20(13-28)15-3-4-15)21(14-32-24)16-5-8-18(25)9-6-16/h5-10,12,15,20-21,28H,3-4,11,13-14H2,1-2H3/t20?,21-,24+/m0/s1
InChIKeyFYAVLJCJRGAMAR-UFGQEVIHSA-N
XLogP3.19
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate (CID 130459496) is methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(C[C@@]2(C)OC[C@@H](c3ccc(Cl)cc3)N(C(CO)C3CC3)C2=O)nc1.
What is the InChIKey of methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
The InChIKey is FYAVLJCJRGAMAR-UFGQEVIHSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-24(11-19-10-7-17(12-26-19)22(29)31-2)23(30)27(20(13-28)15-3-4-15)21(14-32-24)16-5-8-18(25)9-6-16/h5-10,12,15,20-21,28H,3-4,11,13-14H2,1-2H3/t20?,21-,24+/m0/s1.
What are the key properties of methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate has a molecular weight of 458.94 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 130459496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).