tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate

C14H25NO5 — CID 11414982

IUPACtert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]([C@H]2COC(C)(C)O2)[C@H](O)C1
InChIInChI=1S/C14H25NO5/c1-13(2,3)20-12(17)15-6-9(10(16)7-15)11-8-18-14(4,5)19-11/h9-11,16H,6-8H2,1-5H3/t9-,10-,11-/m1/s1
InChIKeyQGHBYFUTWNYCIS-GMTAPVOTSA-N
MW287.36 g/mol
LogP1.37
Rot. Bonds1

About tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 11414982) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID11414982
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Nametert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]([C@H]2COC(C)(C)O2)[C@H](O)C1
InChIInChI=1S/C14H25NO5/c1-13(2,3)20-12(17)15-6-9(10(16)7-15)11-8-18-14(4,5)19-11/h9-11,16H,6-8H2,1-5H3/t9-,10-,11-/m1/s1
InChIKeyQGHBYFUTWNYCIS-GMTAPVOTSA-N
XLogP1.37
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

(3aS,4R,6aR)-tert-butyl 4-(hydroxymethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 11022063
1-Oxa-7-azaspiro[4.4]nonane-7-carboxylic acid, 3-hydroxy-, 1,1-dimethylethyl ester
CID 72207779
3-[3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1,3-dihydroxy-2-methylpropyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123225469
tert-butyl (3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 11196958
tert-butyl (3S,4R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 11231521
N-tert-Butoxycarbonyl-(3R,4S)-3-hydroxy-4-[(1S)-1,2-dihydroxyethyl]pyrrolidine
CID 11402367
5H-1,3-Dioxolo[4,5-c]pyrrole-5-carboxylic acid,tetrahydro-4-(hydroxymethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester,[3aS-(3aa,4b,6aa)]-
CID 15596327
tert-butyl (3aS,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 15596328
(3aR,4R,6aS)-tert-butyl 4-(hydroxymethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 57068393
tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 58886781
(S)-3-((R)-2-Ethoxy-1-hydroxyethyl)pyrrolidine-1-carboxylic Acid t-Butyl Ester
CID 66858889
tert-butyl 3-[(1R)-2-ethoxy-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 66858891

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate (CID 11414982) is tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]([C@H]2COC(C)(C)O2)[C@H](O)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is QGHBYFUTWNYCIS-GMTAPVOTSA-N. The full InChI is InChI=1S/C14H25NO5/c1-13(2,3)20-12(17)15-6-9(10(16)7-15)11-8-18-14(4,5)19-11/h9-11,16H,6-8H2,1-5H3/t9-,10-,11-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11414982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).