tert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate

C13H22N2O3 — CID 164640010

IUPACtert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC([C@@H]2CCCNC2=O)C1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-9(8-15)10-5-4-6-14-11(10)16/h9-10H,4-8H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyZTOBDWYFRFQILD-JTQLQIEISA-N
MW254.33 g/mol
LogP1.38
Rot. Bonds1

About tert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate (PubChem CID 164640010) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate
PubChem CID164640010
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC([C@@H]2CCCNC2=O)C1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-9(8-15)10-5-4-6-14-11(10)16/h9-10H,4-8H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyZTOBDWYFRFQILD-JTQLQIEISA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate (CID 164640010) is tert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC([C@@H]2CCCNC2=O)C1.
What is the InChIKey of tert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate?
The InChIKey is ZTOBDWYFRFQILD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-9(8-15)10-5-4-6-14-11(10)16/h9-10H,4-8H2,1-3H3,(H,14,16)/t10-/m0/s1.
What are the key properties of tert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3S)-2-oxopiperidin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 164640010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).