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

C14H25NO6 — CID 11403911

IUPACtert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H25NO6/c1-13(2,3)21-12(18)15-6-8(16)11(17)10(15)9-7-19-14(4,5)20-9/h8-11,16-17H,6-7H2,1-5H3/t8-,9+,10+,11-/m0/s1
InChIKeyCMQBURXFHCCSKE-ZDCRXTMVSA-N
MW303.36 g/mol
LogP0.48
Rot. Bonds1

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

tert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate (PubChem CID 11403911) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate
PubChem CID11403911
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Nametert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H25NO6/c1-13(2,3)21-12(18)15-6-8(16)11(17)10(15)9-7-19-14(4,5)20-9/h8-11,16-17H,6-7H2,1-5H3/t8-,9+,10+,11-/m0/s1
InChIKeyCMQBURXFHCCSKE-ZDCRXTMVSA-N
XLogP0.48
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
tert-butyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58256945
tert-butyl (3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59145548
tert-butyl (3R,3aR,6R,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807347
6-Fluoro-3-hydroxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid tert-butyl ester
CID 67047423
tert-butyl (6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 69194069
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,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 149277809
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2S,3S)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931217
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931218
3-Propan-2-yl-5-(1,2,3,4-tetrahydroxybutyl)-1,3-oxazolidin-2-one
CID 13753594
3-Tert-butyl-5-(1,2,3,4-tetrahydroxybutyl)-1,3-oxazolidin-2-one
CID 13753596

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate (CID 11403911) is tert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The InChIKey is CMQBURXFHCCSKE-ZDCRXTMVSA-N. The full InChI is InChI=1S/C14H25NO6/c1-13(2,3)21-12(18)15-6-8(16)11(17)10(15)9-7-19-14(4,5)20-9/h8-11,16-17H,6-7H2,1-5H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of tert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11403911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).