(5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H23ClN2O5 — CID 42498615

IUPAC(5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1cccc(OC[C@H](O)CNC(=O)[C@H]2CC(Cc3ccccc3Cl)=NO2)c1
InChIInChI=1S/C21H23ClN2O5/c1-27-17-6-4-7-18(11-17)28-13-16(25)12-23-21(26)20-10-15(24-29-20)9-14-5-2-3-8-19(14)22/h2-8,11,16,20,25H,9-10,12-13H2,1H3,(H,23,26)/t16-,20-/m1/s1
InChIKeyRAEXGYXSTPFITB-OXQOHEQNSA-N
MW418.88 g/mol
LogP2.59
Rot. Bonds9

About (5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 42498615) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is (5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID42498615
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name(5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1cccc(OC[C@H](O)CNC(=O)[C@H]2CC(Cc3ccccc3Cl)=NO2)c1
InChIInChI=1S/C21H23ClN2O5/c1-27-17-6-4-7-18(11-17)28-13-16(25)12-23-21(26)20-10-15(24-29-20)9-14-5-2-3-8-19(14)22/h2-8,11,16,20,25H,9-10,12-13H2,1H3,(H,23,26)/t16-,20-/m1/s1
InChIKeyRAEXGYXSTPFITB-OXQOHEQNSA-N
XLogP2.59
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-methoxybutan-2-yl)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 126463184
1-cyclohexyl-3-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]urea
CID 126437318
1-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 126454365
N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
CID 45238522
(5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42434641
N-[2-hydroxy-3-(3-methylphenoxy)propyl]piperidine-4-carboxamide
CID 119304938
N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 45204441
(5S)-3-(naphthalen-1-ylmethyl)-N-(oxan-4-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26350532
(5R)-3-benzhydryl-N-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42457545
2-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-2-methylpropanamide
CID 61219801
(2S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 95125925
1-(3-methoxyphenoxy)-3-[(2-methylcyclohexyl)amino]propan-2-ol
CID 60632231

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 42498615) is (5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1cccc(OC[C@H](O)CNC(=O)[C@H]2CC(Cc3ccccc3Cl)=NO2)c1.
What is the InChIKey of (5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is RAEXGYXSTPFITB-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-27-17-6-4-7-18(11-17)28-13-16(25)12-23-21(26)20-10-15(24-29-20)9-14-5-2-3-8-19(14)22/h2-8,11,16,20,25H,9-10,12-13H2,1H3,(H,23,26)/t16-,20-/m1/s1.
What are the key properties of (5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 418.88 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 42498615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).