tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate

C10H17N3O4 — CID 134989075

IUPACtert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate
SMILESC[C@@H]1NC(=O)[C@H]1C(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C10H17N3O4/c1-5-6(7(14)11-5)8(15)12-13-9(16)17-10(2,3)4/h5-6H,1-4H3,(H,11,14)(H,12,15)(H,13,16)/t5-,6-/m0/s1
InChIKeyOOSVZQCWDLFRDA-WDSKDSINSA-N
MW243.26 g/mol
LogP-0.32
Rot. Bonds1

About tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate

tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate (PubChem CID 134989075) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate
PubChem CID134989075
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Nametert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate
SMILESC[C@@H]1NC(=O)[C@H]1C(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C10H17N3O4/c1-5-6(7(14)11-5)8(15)12-13-9(16)17-10(2,3)4/h5-6H,1-4H3,(H,11,14)(H,12,15)(H,13,16)/t5-,6-/m0/s1
InChIKeyOOSVZQCWDLFRDA-WDSKDSINSA-N
XLogP-0.32
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate (CID 134989075) is tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate is C[C@@H]1NC(=O)[C@H]1C(=O)NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate?
The InChIKey is OOSVZQCWDLFRDA-WDSKDSINSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-5-6(7(14)11-5)8(15)12-13-9(16)17-10(2,3)4/h5-6H,1-4H3,(H,11,14)(H,12,15)(H,13,16)/t5-,6-/m0/s1.
What are the key properties of tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate?
tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate has a molecular weight of 243.26 g/mol, XLogP of -0.32, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,3S)-2-methyl-4-oxoazetidine-3-carbonyl]amino]carbamate is sourced from PubChem (CID 134989075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).