tert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate

C9H15NO4 — CID 46899796

IUPACtert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO4/c1-5-6(7(11)13-5)10-8(12)14-9(2,3)4/h5-6H,1-4H3,(H,10,12)/t5-,6+/m0/s1
InChIKeyZITVZMOAHYMMJY-NTSWFWBYSA-N
MW201.22 g/mol
LogP0.82
Rot. Bonds1

About tert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate

tert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (PubChem CID 46899796) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
PubChem CID46899796
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nametert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO4/c1-5-6(7(11)13-5)10-8(12)14-9(2,3)4/h5-6H,1-4H3,(H,10,12)/t5-,6+/m0/s1
InChIKeyZITVZMOAHYMMJY-NTSWFWBYSA-N
XLogP0.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (CID 46899796) is tert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is C[C@@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The InChIKey is ZITVZMOAHYMMJY-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-5-6(7(11)13-5)10-8(12)14-9(2,3)4/h5-6H,1-4H3,(H,10,12)/t5-,6+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
tert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate has a molecular weight of 201.22 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 46899796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).