methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate

C26H23NO3 — CID 11610966

IUPACmethyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](c2c3ccccc3cc3ccccc23)N(Cc2ccccc2)O1
InChIInChI=1S/C26H23NO3/c1-29-26(28)24-16-23(27(30-24)17-18-9-3-2-4-10-18)25-21-13-7-5-11-19(21)15-20-12-6-8-14-22(20)25/h2-15,23-24H,16-17H2,1H3/t23-,24+/m1/s1
InChIKeyWTLILTFDFRASGG-RPWUZVMVSA-N
MW397.47 g/mol
LogP5.41
Rot. Bonds4

About methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate

methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate (PubChem CID 11610966) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate
PubChem CID11610966
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Namemethyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](c2c3ccccc3cc3ccccc23)N(Cc2ccccc2)O1
InChIInChI=1S/C26H23NO3/c1-29-26(28)24-16-23(27(30-24)17-18-9-3-2-4-10-18)25-21-13-7-5-11-19(21)15-20-12-6-8-14-22(20)25/h2-15,23-24H,16-17H2,1H3/t23-,24+/m1/s1
InChIKeyWTLILTFDFRASGG-RPWUZVMVSA-N
XLogP5.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[(3R,5R)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidin-5-yl]methanol
CID 11653566
tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11567970
methyl (3S,5R)-2-benzyl-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1,2-oxazolidine-5-carboxylate
CID 101184077
methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate
CID 101200884
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate
CID 100969336
methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate
CID 11130068
14-O-ethyl 13-O-methyl (12S,13R,14R,16S)-15-benzyl-11-oxa-15-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8-pentaene-13,14-dicarboxylate
CID 135012068
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl 4-[2-(benzylamino)-2-oxoethyl]morpholine-2-carboxylate
CID 78925882
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
methyl 4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018378

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate (CID 11610966) is methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate is COC(=O)[C@@H]1C[C@H](c2c3ccccc3cc3ccccc23)N(Cc2ccccc2)O1.
What is the InChIKey of methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate?
The InChIKey is WTLILTFDFRASGG-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H23NO3/c1-29-26(28)24-16-23(27(30-24)17-18-9-3-2-4-10-18)25-21-13-7-5-11-19(21)15-20-12-6-8-14-22(20)25/h2-15,23-24H,16-17H2,1H3/t23-,24+/m1/s1.
What are the key properties of methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate?
methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 11610966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).