tert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate

C21H35NO9 — CID 11525117

IUPACtert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]([C@@H](O)[C@@H]2COC(C)(C)O2)C[C@H]1[C@@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C21H35NO9/c1-19(2,3)31-18(26)22-12(16(24)14-10-28-21(6,7)30-14)8-11(17(22)25)15(23)13-9-27-20(4,5)29-13/h11-16,23-24H,8-10H2,1-7H3/t11-,12+,13+,14+,15-,16-/m1/s1
InChIKeyNEPJKLNVPXNYRG-FOLNQXHWSA-N
MW445.51 g/mol
LogP1.16
Rot. Bonds4

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

tert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 11525117) has the molecular formula C21H35NO9 and a molecular weight of 445.51 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
PubChem CID11525117
Molecular FormulaC21H35NO9
Molecular Weight445.51 g/mol
Exact Mass445.23
IUPAC Nametert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]([C@@H](O)[C@@H]2COC(C)(C)O2)C[C@H]1[C@@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C21H35NO9/c1-19(2,3)31-18(26)22-12(16(24)14-10-28-21(6,7)30-14)8-11(17(22)25)15(23)13-9-27-20(4,5)29-13/h11-16,23-24H,8-10H2,1-7H3/t11-,12+,13+,14+,15-,16-/m1/s1
InChIKeyNEPJKLNVPXNYRG-FOLNQXHWSA-N
XLogP1.16
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11685906
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
(3R,9R,12R,13R,17R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-13-methoxy-3,5,7,9,13,17-hexamethyl-11,15,18-trioxa-1-azatricyclo[12.2.1.15,8]octadecane-10,16-dione
CID 9916717
(3R,5S)-1-acetyl-3,5-bis[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11512831
(3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11512832
(3R,5S)-1-acetyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11512833
tert-butyl (3S,5R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 11525118
tert-butyl (3R,5S)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 11526434
tert-butyl (3R,5S)-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 11533678
tert-butyl (3S,5R)-3-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 11539568
tert-butyl (3S,5R)-3-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 11562636

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate (CID 11525117) is tert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]([C@@H](O)[C@@H]2COC(C)(C)O2)C[C@H]1[C@@H](O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is NEPJKLNVPXNYRG-FOLNQXHWSA-N. The full InChI is InChI=1S/C21H35NO9/c1-19(2,3)31-18(26)22-12(16(24)14-10-28-21(6,7)30-14)8-11(17(22)25)15(23)13-9-27-20(4,5)29-13/h11-16,23-24H,8-10H2,1-7H3/t11-,12+,13+,14+,15-,16-/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 445.51 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 11525117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).