tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate

C12H22N2O4 — CID 170257271

IUPACtert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[C@H]2CNC[C@@H]2O)C1
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-8(7-14)17-10-5-13-4-9(10)15/h8-10,13,15H,4-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyZELHLUTUFVHTER-UWVGGRQHSA-N
MW258.32 g/mol
LogP-0.05
Rot. Bonds2

About tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate

tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate (PubChem CID 170257271) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate
PubChem CID170257271
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nametert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[C@H]2CNC[C@@H]2O)C1
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-8(7-14)17-10-5-13-4-9(10)15/h8-10,13,15H,4-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyZELHLUTUFVHTER-UWVGGRQHSA-N
XLogP-0.05
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 6558904
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(azetidin-3-yloxy)pyrrolidine-1-carboxylate
CID 167488557
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
tert-butyl 3-(3-oxocyclobutyl)oxyazetidine-1-carboxylate
CID 162516738
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
CID 158798793
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine
CID 162156200
tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride
CID 159184301
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate (CID 170257271) is tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O[C@H]2CNC[C@@H]2O)C1.
What is the InChIKey of tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate?
The InChIKey is ZELHLUTUFVHTER-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-8(7-14)17-10-5-13-4-9(10)15/h8-10,13,15H,4-7H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate?
tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3S,4S)-4-hydroxypyrrolidin-3-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 170257271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).