tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate

C14H23NO6 — CID 102557287

IUPACtert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OC(=O)C2COCCO2)C1
InChIInChI=1S/C14H23NO6/c1-14(2,3)21-13(17)15-5-4-10(8-15)20-12(16)11-9-18-6-7-19-11/h10-11H,4-9H2,1-3H3/t10-,11?/m0/s1
InChIKeyYKVYNCUUCXXPKC-VUWPPUDQSA-N
MW301.34 g/mol
LogP0.95
Rot. Bonds2

About tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate (PubChem CID 102557287) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate
PubChem CID102557287
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Nametert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OC(=O)C2COCCO2)C1
InChIInChI=1S/C14H23NO6/c1-14(2,3)21-13(17)15-5-4-10(8-15)20-12(16)11-9-18-6-7-19-11/h10-11H,4-9H2,1-3H3/t10-,11?/m0/s1
InChIKeyYKVYNCUUCXXPKC-VUWPPUDQSA-N
XLogP0.95
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl 3-methoxypyrrolidine-1-carboxylate;methanol;molecular hydrogen
CID 172596059
tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate
CID 77402680
(2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid
CID 171841312
tert-butyl 4-[4-(cyclopropanecarbonyloxy)piperidine-1-carbonyl]piperazine-1-carboxylate
CID 175130527
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 162048844
tert-butyl 4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
CID 46941891
tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate
CID 159511906
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylate
CID 35549476

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate (CID 102557287) is tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](OC(=O)C2COCCO2)C1.
What is the InChIKey of tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate?
The InChIKey is YKVYNCUUCXXPKC-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H23NO6/c1-14(2,3)21-13(17)15-5-4-10(8-15)20-12(16)11-9-18-6-7-19-11/h10-11H,4-9H2,1-3H3/t10-,11?/m0/s1.
What are the key properties of tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(1,4-dioxane-2-carbonyloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102557287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).