ditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate

C21H35NO8 — CID 100968795

IUPACditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C(O)CC1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H35NO8/c1-19(2,3)28-16(25)13-10-12(11-14(23)17(26)29-20(4,5)6)15(24)22(13)18(27)30-21(7,8)9/h12-14,23H,10-11H2,1-9H3/t12?,13-,14?/m0/s1
InChIKeyDXLRCEVTTHPQMK-MOKVOYLWSA-N
MW429.51 g/mol
LogP2.57
Rot. Bonds4

About ditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate

ditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 100968795) has the molecular formula C21H35NO8 and a molecular weight of 429.51 g/mol. Its IUPAC name is ditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID100968795
Molecular FormulaC21H35NO8
Molecular Weight429.51 g/mol
Exact Mass429.24
IUPAC Nameditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C(O)CC1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H35NO8/c1-19(2,3)28-16(25)13-10-12(11-14(23)17(26)29-20(4,5)6)15(24)22(13)18(27)30-21(7,8)9/h12-14,23H,10-11H2,1-9H3/t12?,13-,14?/m0/s1
InChIKeyDXLRCEVTTHPQMK-MOKVOYLWSA-N
XLogP2.57
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-((3R,5S)-1-(tert-butoxycarbonyl)-5-(ethoxycarbonyl)-2-oxopyrrolidin-3-yl)butanoic acid
CID 5287395
methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162875938
methyl (2S)-1-[[(3R,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162977306
methyl (2S)-1-[[(3S,4S,5R)-5-heptadecyl-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 163189867
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
4-[(3R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid
CID 58892793
methyl 3-(R)-n-butyl-3-[2-(S)-tert-butoxycarbonylpyrrolidin-1-yl-carbonyl)-2-(R)-hydroxypropionate
CID 59908492
methyl 3-(R)-n-butyl-3-[2-(S)-tert-butoxycarbonylpyrrolidin-1-yl-carbonyl)-2-(S)-hydroxypropionate
CID 59908531
4-[(5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid
CID 68150821
ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate
CID 69870827
4-[(3R,5R)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]butanoic acid
CID 88568572

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 100968795) is ditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C(O)CC1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is DXLRCEVTTHPQMK-MOKVOYLWSA-N. The full InChI is InChI=1S/C21H35NO8/c1-19(2,3)28-16(25)13-10-12(11-14(23)17(26)29-20(4,5)6)15(24)22(13)18(27)30-21(7,8)9/h12-14,23H,10-11H2,1-9H3/t12?,13-,14?/m0/s1.
What are the key properties of ditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 429.51 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 100968795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).