ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate

C25H42N2O9 — CID 15547578

IUPACditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H]([C@H](O)[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O9/c1-22(2,3)34-19(30)15-12-14(18(29)26(15)20(31)35-23(4,5)6)17(28)16-13-33-25(10,11)27(16)21(32)36-24(7,8)9/h14-17,28H,12-13H2,1-11H3/t14-,15-,16+,17-/m0/s1
InChIKeyGUQKUPNKSGLOCV-NXOAAHMSSA-N
MW514.62 g/mol
LogP3.21
Rot. Bonds3

About ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 15547578) has the molecular formula C25H42N2O9 and a molecular weight of 514.62 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID15547578
Molecular FormulaC25H42N2O9
Molecular Weight514.62 g/mol
Exact Mass514.29
IUPAC Nameditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H]([C@H](O)[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O9/c1-22(2,3)34-19(30)15-12-14(18(29)26(15)20(31)35-23(4,5)6)17(28)16-13-33-25(10,11)27(16)21(32)36-24(7,8)9/h14-17,28H,12-13H2,1-11H3/t14-,15-,16+,17-/m0/s1
InChIKeyGUQKUPNKSGLOCV-NXOAAHMSSA-N
XLogP3.21
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547571
ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547572
1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 24813499
3-[(2R,3R)-3-acetyloxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3-hydroxypropanoic acid
CID 377715
3-(3-(Acetyloxy)-1-(2-((tert-butoxycarbonyl)amino)-3-methylbutanoyl)-2-pyrrolidinyl)-3-hydroxypropanoic acid
CID 495560
methyl (S)-N-tert-butoxycarbonyl-4-(1-hydroxy-1-propyl)pyroglutamate
CID 15092429
1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 15092430
4-[(1S)-1-hydroxy-2-methylpropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 18645555
4-(1-Hydroxy-2-methylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 19831217
1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 53965036
1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 54136807
2,2-dimethyl-4-[(2R)-2-[(4R)-4-methyl-2-oxo-1,3-oxazolidine-3-carbonyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-1,3-oxazolidine-3-carboxylic acid
CID 67364571

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 15547578) is ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@H]([C@H](O)[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is GUQKUPNKSGLOCV-NXOAAHMSSA-N. The full InChI is InChI=1S/C25H42N2O9/c1-22(2,3)34-19(30)15-12-14(18(29)26(15)20(31)35-23(4,5)6)17(28)16-13-33-25(10,11)27(16)21(32)36-24(7,8)9/h14-17,28H,12-13H2,1-11H3/t14-,15-,16+,17-/m0/s1.
What are the key properties of ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 514.62 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15547578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).