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

C20H33NO8 — CID 15547572

IUPACditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-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)O2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO8/c1-18(2,3)28-16(24)12-9-11(14(22)13-10-26-20(7,8)27-13)15(23)21(12)17(25)29-19(4,5)6/h11-14,22H,9-10H2,1-8H3/t11-,12-,13-,14+/m0/s1
InChIKeyGCRGFTMRRQBDKY-XDQVBPFNSA-N
MW415.48 g/mol
LogP1.99
Rot. Bonds3

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

ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 15547572) has the molecular formula C20H33NO8 and a molecular weight of 415.48 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID15547572
Molecular FormulaC20H33NO8
Molecular Weight415.48 g/mol
Exact Mass415.22
IUPAC Nameditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-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)O2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO8/c1-18(2,3)28-16(24)12-9-11(14(22)13-10-26-20(7,8)27-13)15(23)21(12)17(25)29-19(4,5)6/h11-14,22H,9-10H2,1-8H3/t11-,12-,13-,14+/m0/s1
InChIKeyGCRGFTMRRQBDKY-XDQVBPFNSA-N
XLogP1.99
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547578
L-Proline, 4-methoxy-1-methyl-5-oxo-4-(tetrahydro-2,3,4-trimethoxy-2-furanyl)-, methyl ester
CID 22217235
methyl (S)-N-tert-butoxycarbonyl-4-(1-hydroxy-1-propyl)pyroglutamate
CID 15092429
1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 54136807
hexyl (2R,3R,4S)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 91024442
hexyl (2R,3S,4R)-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 91611075
ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 142059000
Methyl 4-methoxy-1-methyl-5-oxo-4-(2,3,4-trimethoxyoxolan-2-yl)pyrrolidine-2-carboxylate
CID 595058

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 15547572) is ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-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)O2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is GCRGFTMRRQBDKY-XDQVBPFNSA-N. The full InChI is InChI=1S/C20H33NO8/c1-18(2,3)28-16(24)12-9-11(14(22)13-10-26-20(7,8)27-13)15(23)21(12)17(25)29-19(4,5)6/h11-14,22H,9-10H2,1-8H3/t11-,12-,13-,14+/m0/s1.
What are the key properties of ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 415.48 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4S)-4-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15547572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).