dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate

C22H30N2O7 — CID 122231297

IUPACdimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C[C@H]2COC(C)(C)N2C(=O)OCc2ccccc2)N1C(=O)OC
InChIInChI=1S/C22H30N2O7/c1-22(2)24(21(27)30-13-15-8-6-5-7-9-15)17(14-31-22)12-16-10-11-18(19(25)28-3)23(16)20(26)29-4/h5-9,16-18H,10-14H2,1-4H3/t16-,17+,18+/m1/s1
InChIKeyUQWASYZCIAJXIK-SQNIBIBYSA-N
MW434.49 g/mol
LogP2.92
Rot. Bonds5

About dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate

dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 122231297) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID122231297
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Namedimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C[C@H]2COC(C)(C)N2C(=O)OCc2ccccc2)N1C(=O)OC
InChIInChI=1S/C22H30N2O7/c1-22(2)24(21(27)30-13-15-8-6-5-7-9-15)17(14-31-22)12-16-10-11-18(19(25)28-3)23(16)20(26)29-4/h5-9,16-18H,10-14H2,1-4H3/t16-,17+,18+/m1/s1
InChIKeyUQWASYZCIAJXIK-SQNIBIBYSA-N
XLogP2.92
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
(2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 135012792
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67079773
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
benzyl (4R)-4-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10808764
4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate
CID 67387283
1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate
CID 134969955
benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11537097

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate (CID 122231297) is dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@H](C[C@H]2COC(C)(C)N2C(=O)OCc2ccccc2)N1C(=O)OC.
What is the InChIKey of dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is UQWASYZCIAJXIK-SQNIBIBYSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-22(2)24(21(27)30-13-15-8-6-5-7-9-15)17(14-31-22)12-16-10-11-18(19(25)28-3)23(16)20(26)29-4/h5-9,16-18H,10-14H2,1-4H3/t16-,17+,18+/m1/s1.
What are the key properties of dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate?
dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 122231297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).