ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

C20H35NO7 — CID 142059000

IUPACditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H](CO)[C@H](C2COC(C)(C)O2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO7/c1-18(2,3)27-16(23)13-9-12(10-22)15(14-11-25-20(7,8)26-14)21(13)17(24)28-19(4,5)6/h12-15,22H,9-11H2,1-8H3/t12-,13+,14?,15+/m0/s1
InChIKeyHMQFHIBDFVCQFW-MCBWDKPDSA-N
MW401.50 g/mol
LogP2.47
Rot. Bonds3

About ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 142059000) has the molecular formula C20H35NO7 and a molecular weight of 401.50 g/mol. Its IUPAC name is ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID142059000
Molecular FormulaC20H35NO7
Molecular Weight401.50 g/mol
Exact Mass401.24
IUPAC Nameditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H](CO)[C@H](C2COC(C)(C)O2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO7/c1-18(2,3)27-16(23)13-9-12(10-22)15(14-11-25-20(7,8)26-14)21(13)17(24)28-19(4,5)6/h12-15,22H,9-11H2,1-8H3/t12-,13+,14?,15+/m0/s1
InChIKeyHMQFHIBDFVCQFW-MCBWDKPDSA-N
XLogP2.47
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
ditert-butyl (2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 11225292
ditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate
CID 57019415
tert-butyl (2R,3R,5R)-5-acetyl-3-(acetyloxymethyl)-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 60128309
ditert-butyl (2R,4R,5R)-5-[(4-acetamido-2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 69869067
ditert-butyl (2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1-hydroxy-3-methylbutyl)pyrrolidine-1,2-dicarboxylate
CID 69869166
ditert-butyl (2R,4R,5R)-4-(acetyloxymethyl)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-1,2-dicarboxylate
CID 69870827
ditert-butyl (2R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 69871716
ditert-butyl (4R,5R)-5-[(4-acetamido-2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 69895315
ditert-butyl (2R,4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate
CID 88030231
ditert-butyl (2S,4S,5S)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate
CID 88030232

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (CID 142059000) is ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@H](CO)[C@H](C2COC(C)(C)O2)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is HMQFHIBDFVCQFW-MCBWDKPDSA-N. The full InChI is InChI=1S/C20H35NO7/c1-18(2,3)27-16(23)13-9-12(10-22)15(14-11-25-20(7,8)26-14)21(13)17(24)28-19(4,5)6/h12-15,22H,9-11H2,1-8H3/t12-,13+,14?,15+/m0/s1.
What are the key properties of ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 401.50 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,4R,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 142059000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).