tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate

C11H18N2O3 — CID 131181510

IUPACtert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate
SMILESC#CCONC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18N2O3/c1-5-6-15-12-9-7-13(8-9)10(14)16-11(2,3)4/h1,9,12H,6-8H2,2-4H3
InChIKeyKPSWTBRMZUMVRW-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.76
Rot. Bonds3

About tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate

tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate (PubChem CID 131181510) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate
PubChem CID131181510
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate
SMILESC#CCONC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18N2O3/c1-5-6-15-12-9-7-13(8-9)10(14)16-11(2,3)4/h1,9,12H,6-8H2,2-4H3
InChIKeyKPSWTBRMZUMVRW-UHFFFAOYSA-N
XLogP0.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate
CID 106226951
tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
CID 63421387
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 3-(2-oxopent-4-ynyl)azetidine-1-carboxylate
CID 165464533
tert-butyl 3-(heptan-4-ylamino)azetidine-1-carboxylate
CID 107241913
(3S,5R)-5-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 67320622
tert-butyl 2,2,6,6-tetradeuterio-4-prop-2-ynoxypiperidine-1-carboxylate
CID 162379618
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-(cyclobutylamino)azetidine-1-carboxylate
CID 53484509
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
CID 43652133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate (CID 131181510) is tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate is C#CCONC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate?
The InChIKey is KPSWTBRMZUMVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-6-15-12-9-7-13(8-9)10(14)16-11(2,3)4/h1,9,12H,6-8H2,2-4H3.
What are the key properties of tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate?
tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate is sourced from PubChem (CID 131181510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).