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

C16H27NO7 — CID 11725110

IUPACtert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1[C@H](O)[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C16H27NO7/c1-15(2,3)24-14(21)17-9(6-7-11(17)19)12(20)13-10(8-18)22-16(4,5)23-13/h9-10,12-13,18,20H,6-8H2,1-5H3/t9-,10+,12+,13-/m1/s1
InChIKeyKPSFRIHQGQTBTP-RSLMWUCJSA-N
MW345.39 g/mol
LogP0.79
Rot. Bonds3

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

tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 11725110) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID11725110
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Nametert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1[C@H](O)[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C16H27NO7/c1-15(2,3)24-14(21)17-9(6-7-11(17)19)12(20)13-10(8-18)22-16(4,5)23-13/h9-10,12-13,18,20H,6-8H2,1-5H3/t9-,10+,12+,13-/m1/s1
InChIKeyKPSFRIHQGQTBTP-RSLMWUCJSA-N
XLogP0.79
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-oxopyrrolidine-1-carboxylate
CID 122389745
tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate
CID 9985422
(5R)-5-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 10037503
tert-butyl (2S)-2-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 10829131
(5R)-5-[(S)-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidin-2-one
CID 11722400
(5S)-5-[(R)-hydroxy-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11776624
tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 23256025
tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate
CID 23314930
tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate
CID 53494616
tert-butyl (2S)-2-[(S)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 177593967

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate (CID 11725110) is tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC[C@@H]1[C@H](O)[C@@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is KPSFRIHQGQTBTP-RSLMWUCJSA-N. The full InChI is InChI=1S/C16H27NO7/c1-15(2,3)24-14(21)17-9(6-7-11(17)19)12(20)13-10(8-18)22-16(4,5)23-13/h9-10,12-13,18,20H,6-8H2,1-5H3/t9-,10+,12+,13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 11725110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).