methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate

C24H27NO5 — CID 11486656

IUPACmethyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate
SMILESCOC[C@@H]1N=C([C@@]2(C)[C@H](C(=O)OC)[C@H]2c2ccc(OC)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C24H27NO5/c1-24(19(20(24)22(26)29-4)15-10-12-17(28-3)13-11-15)23-25-18(14-27-2)21(30-23)16-8-6-5-7-9-16/h5-13,18-21H,14H2,1-4H3/t18-,19+,20-,21-,24+/m0/s1
InChIKeyJAWIRMBKMARANJ-BBMMYNIISA-N
MW409.48 g/mol
LogP3.77
Rot. Bonds7

About methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate

methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate (PubChem CID 11486656) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate
PubChem CID11486656
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namemethyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate
SMILESCOC[C@@H]1N=C([C@@]2(C)[C@H](C(=O)OC)[C@H]2c2ccc(OC)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C24H27NO5/c1-24(19(20(24)22(26)29-4)15-10-12-17(28-3)13-11-15)23-25-18(14-27-2)21(30-23)16-8-6-5-7-9-16/h5-13,18-21H,14H2,1-4H3/t18-,19+,20-,21-,24+/m0/s1
InChIKeyJAWIRMBKMARANJ-BBMMYNIISA-N
XLogP3.77
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

methyl (2S)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-(4-methoxyphenyl)-3-phenylcyclopropane-1-carboxylate
CID 101486305
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CID 10621723
methyl (4S,5S)-2-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14923484
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CID 10635449
methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 59924048
4-(methoxymethyl)-2-[1-methyl-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-5-phenyl-4,5-dihydro-1,3-oxazole
CID 19793861
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-(3-phenyloxiran-2-yl)-4,5-dihydro-1,3-oxazole
CID 101115518
N-[(2R)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propyl]benzenesulfonamide
CID 15319326
tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate
CID 6554364
ethyl 5-(4-methoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762859
(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide
CID 135481416
methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
CID 175767159

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate (CID 11486656) is methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate is COC[C@@H]1N=C([C@@]2(C)[C@H](C(=O)OC)[C@H]2c2ccc(OC)cc2)O[C@H]1c1ccccc1.
What is the InChIKey of methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate?
The InChIKey is JAWIRMBKMARANJ-BBMMYNIISA-N. The full InChI is InChI=1S/C24H27NO5/c1-24(19(20(24)22(26)29-4)15-10-12-17(28-3)13-11-15)23-25-18(14-27-2)21(30-23)16-8-6-5-7-9-16/h5-13,18-21H,14H2,1-4H3/t18-,19+,20-,21-,24+/m0/s1.
What are the key properties of methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate?
methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-(4-methoxyphenyl)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 11486656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).