ditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate

C17H29NO6 — CID 57019415

IUPACditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C[C@@H](CO)[C@H](C2CO2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-16(2,3)23-14(20)11-7-10(8-19)13(12-9-22-12)18(11)15(21)24-17(4,5)6/h10-13,19H,7-9H2,1-6H3/t10-,11?,12?,13+/m0/s1
InChIKeyOVBOTFKUMJEDIQ-YWPUVAFDSA-N
MW343.42 g/mol
LogP1.71
Rot. Bonds3

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

ditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 57019415) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is ditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate
PubChem CID57019415
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Nameditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C[C@@H](CO)[C@H](C2CO2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-16(2,3)23-14(20)11-7-10(8-19)13(12-9-22-12)18(11)15(21)24-17(4,5)6/h10-13,19H,7-9H2,1-6H3/t10-,11?,12?,13+/m0/s1
InChIKeyOVBOTFKUMJEDIQ-YWPUVAFDSA-N
XLogP1.71
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-O-tert-butyl 2-O-(1-fluorobutyl) (2R,3R,5R)-3-(hydroxymethyl)-1-(oxiran-2-yl)pyrrolidine-2,5-dicarboxylate
CID 88071818
(2S,5R/S)-1-(tert-Butoxycarbonyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid ethyl ester
CID 90048554
1-O-tert-butyl 2-O-methyl (2R,3R,5R)-3,5-bis(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 101525263
(2S,5R/S)-1-(tert-Butoxycarbonyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid tert-butyl ester
CID 123164143
ditert-butyl (2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 11225292
(3R)-3-[(2S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]heptanoic acid
CID 23520168
tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate
CID 23520176
tert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 44606138
1-O-tert-butyl 2-O-ethyl (2S)-4-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
CID 57056741
(2S,3aR,6aS)-1-tert-butoxycarbonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid
CID 58006803
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-hydroxy-5-(4-methoxy-4-oxobutyl)pyrrolidine-1,2-dicarboxylate
CID 58289513
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(2-hydroxyethyl)-4-methylpyrrolidine-1,2-dicarboxylate
CID 58289606

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate (CID 57019415) is ditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1C[C@@H](CO)[C@H](C2CO2)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is OVBOTFKUMJEDIQ-YWPUVAFDSA-N. The full InChI is InChI=1S/C17H29NO6/c1-16(2,3)23-14(20)11-7-10(8-19)13(12-9-22-12)18(11)15(21)24-17(4,5)6/h10-13,19H,7-9H2,1-6H3/t10-,11?,12?,13+/m0/s1.
What are the key properties of ditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 343.42 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (4R,5R)-4-(hydroxymethyl)-5-(oxiran-2-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 57019415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).