tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid

C16H30N2O6 — CID 175873831

IUPACtert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(O)CN1C(=O)O.CC(C)(C)OC(=O)N1CC(O)C1
InChIInChI=1S/2C8H15NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9;1-8(2,3)6-5(10)4-9(6)7(11)12/h6,10H,4-5H2,1-3H3;5-6,10H,4H2,1-3H3,(H,11,12)
InChIKeyAZHINGYXNGHDTM-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.35
Rot. Bonds

About tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid

tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid (PubChem CID 175873831) has the molecular formula C16H30N2O6 and a molecular weight of 346.42 g/mol. Its IUPAC name is tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid
PubChem CID175873831
Molecular FormulaC16H30N2O6
Molecular Weight346.42 g/mol
Exact Mass346.21
IUPAC Nametert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(O)CN1C(=O)O.CC(C)(C)OC(=O)N1CC(O)C1
InChIInChI=1S/2C8H15NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9;1-8(2,3)6-5(10)4-9(6)7(11)12/h6,10H,4-5H2,1-3H3;5-6,10H,4H2,1-3H3,(H,11,12)
InChIKeyAZHINGYXNGHDTM-UHFFFAOYSA-N
XLogP1.35
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 54062816
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CID 138393610
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylate
CID 141408169
ditert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 10664049
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
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CID 22594656
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (3S,5S)-3-amino-5-hydroxypiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid?
The IUPAC name of tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid (CID 175873831) is tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid.
What is the SMILES notation for tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid?
The canonical SMILES for tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid is CC(C)(C)C1C(O)CN1C(=O)O.CC(C)(C)OC(=O)N1CC(O)C1.
What is the InChIKey of tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid?
The InChIKey is AZHINGYXNGHDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H15NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9;1-8(2,3)6-5(10)4-9(6)7(11)12/h6,10H,4-5H2,1-3H3;5-6,10H,4H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid?
tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid has a molecular weight of 346.42 g/mol, XLogP of 1.35, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid is sourced from PubChem (CID 175873831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).