tert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate

C12H21NO3 — CID 163338223

IUPACtert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate
SMILESC=CC[C@H]1C[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-6-9-7-10(8-14)13(9)11(15)16-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyXXMUXAIUSUYDCI-UWVGGRQHSA-N
MW227.30 g/mol
LogP1.93
Rot. Bonds3

About tert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate

tert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate (PubChem CID 163338223) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate
PubChem CID163338223
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate
SMILESC=CC[C@H]1C[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-6-9-7-10(8-14)13(9)11(15)16-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyXXMUXAIUSUYDCI-UWVGGRQHSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(3-fluoroprop-2-enyl)-3-hydroxyazetidine-1-carboxylate
CID 162786276
tert-butyl N-[(2R)-1-hydroxy-4-methylpent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 23628358
tert-butyl N-[(4R,5R)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 45101555
tert-butyl (4R)-4-hydroxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 146165269
tert-butyl (2R,4S)-4-hydroxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 11845447
tert-butyl (2R,4R)-4-hydroxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 11847162
tert-butyl (2S,4S)-4-hydroxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 11847164
tert-butyl (2S,4R)-2-allyl-4-hydroxypyrrolidine-1-carboxylate
CID 11847313
Tert-butyl 4-hydroxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 20806431
tert-butyl (2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate
CID 67092784
Tert-butyl 2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate
CID 67093148
tert-butyl (2R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate
CID 67093149

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate (CID 163338223) is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate is C=CC[C@H]1C[C@@H](CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate?
The InChIKey is XXMUXAIUSUYDCI-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-6-9-7-10(8-14)13(9)11(15)16-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate?
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-prop-2-enylazetidine-1-carboxylate is sourced from PubChem (CID 163338223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).