dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate

C24H29NO7 — CID 10718100

IUPACdimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CN(Cc2ccccc2)O[C@H]1[C@H](C)OCOCc1ccccc1
InChIInChI=1S/C24H29NO7/c1-18(31-17-30-15-20-12-8-5-9-13-20)21-24(22(26)28-2,23(27)29-3)16-25(32-21)14-19-10-6-4-7-11-19/h4-13,18,21H,14-17H2,1-3H3/t18-,21-/m0/s1
InChIKeyMTWKIFNDOKIPHX-RXVVDRJESA-N
MW443.50 g/mol
LogP2.71
Rot. Bonds10

About dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate

dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate (PubChem CID 10718100) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate
PubChem CID10718100
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Namedimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CN(Cc2ccccc2)O[C@H]1[C@H](C)OCOCc1ccccc1
InChIInChI=1S/C24H29NO7/c1-18(31-17-30-15-20-12-8-5-9-13-20)21-24(22(26)28-2,23(27)29-3)16-25(32-21)14-19-10-6-4-7-11-19/h4-13,18,21H,14-17H2,1-3H3/t18-,21-/m0/s1
InChIKeyMTWKIFNDOKIPHX-RXVVDRJESA-N
XLogP2.71
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethyl (4R)-2-benzyl-4-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-5,5-dicarboxylate
CID 10718101
dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 11188022
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135066981
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate
CID 11209097
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate
CID 100972027
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793

Frequently Asked Questions

What is the IUPAC name of dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate?
The IUPAC name of dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate (CID 10718100) is dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate?
The canonical SMILES for dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CN(Cc2ccccc2)O[C@H]1[C@H](C)OCOCc1ccccc1.
What is the InChIKey of dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate?
The InChIKey is MTWKIFNDOKIPHX-RXVVDRJESA-N. The full InChI is InChI=1S/C24H29NO7/c1-18(31-17-30-15-20-12-8-5-9-13-20)21-24(22(26)28-2,23(27)29-3)16-25(32-21)14-19-10-6-4-7-11-19/h4-13,18,21H,14-17H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate?
dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate has a molecular weight of 443.50 g/mol, XLogP of 2.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate is sourced from PubChem (CID 10718100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).