methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate

C22H21NO4 — CID 135026593

IUPACmethyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)N(C)OC12C1C3OC(c4ccccc43)C12
InChIInChI=1S/C22H21NO4/c1-23-18(12-8-4-3-5-9-12)17(21(24)25-2)22(27-23)15-16(22)20-14-11-7-6-10-13(14)19(15)26-20/h3-11,15-20H,1-2H3/t15?,16?,17-,18+,19?,20?,22?/m1/s1
InChIKeyMKDNPGGMFUQBGJ-MMOZMZTKSA-N
MW363.41 g/mol
LogP3.20
Rot. Bonds2

About methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate

methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate (PubChem CID 135026593) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate
PubChem CID135026593
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namemethyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)N(C)OC12C1C3OC(c4ccccc43)C12
InChIInChI=1S/C22H21NO4/c1-23-18(12-8-4-3-5-9-12)17(21(24)25-2)22(27-23)15-16(22)20-14-11-7-6-10-13(14)19(15)26-20/h3-11,15-20H,1-2H3/t15?,16?,17-,18+,19?,20?,22?/m1/s1
InChIKeyMKDNPGGMFUQBGJ-MMOZMZTKSA-N
XLogP3.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_2', 'substructure': 'N/A'}

Analyze methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate with MolForge

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Related Compounds

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CID 11652283
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate
CID 101125503
tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate
CID 100966466
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate
CID 23245489
methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 718060
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate
CID 23266537

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate?
The IUPAC name of methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate (CID 135026593) is methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate.
What is the SMILES notation for methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate?
The canonical SMILES for methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate is COC(=O)[C@H]1[C@H](c2ccccc2)N(C)OC12C1C3OC(c4ccccc43)C12.
What is the InChIKey of methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate?
The InChIKey is MKDNPGGMFUQBGJ-MMOZMZTKSA-N. The full InChI is InChI=1S/C22H21NO4/c1-23-18(12-8-4-3-5-9-12)17(21(24)25-2)22(27-23)15-16(22)20-14-11-7-6-10-13(14)19(15)26-20/h3-11,15-20H,1-2H3/t15?,16?,17-,18+,19?,20?,22?/m1/s1.
What are the key properties of methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate?
methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-2-methyl-3-phenylspiro[1,2-oxazolidine-5,10'-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene]-4-carboxylate is sourced from PubChem (CID 135026593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).