tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate

C19H27NO3 — CID 140904847

IUPACtert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate
SMILESC=CCN1C[C@@H](COCc2ccccc2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO3/c1-5-11-20-12-16(17(20)18(21)23-19(2,3)4)14-22-13-15-9-7-6-8-10-15/h5-10,16-17H,1,11-14H2,2-4H3/t16-,17+/m0/s1
InChIKeyXYHLHRMJWCPTRV-DLBZAZTESA-N
MW317.43 g/mol
LogP3.03
Rot. Bonds7

About tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate

tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate (PubChem CID 140904847) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate
PubChem CID140904847
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nametert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate
SMILESC=CCN1C[C@@H](COCc2ccccc2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO3/c1-5-11-20-12-16(17(20)18(21)23-19(2,3)4)14-22-13-15-9-7-6-8-10-15/h5-10,16-17H,1,11-14H2,2-4H3/t16-,17+/m0/s1
InChIKeyXYHLHRMJWCPTRV-DLBZAZTESA-N
XLogP3.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 140904864
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid
CID 126651453
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(2S)-2-(phenylmethoxymethyl)-1-prop-2-enylpyrrolidine
CID 11817116
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128527
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618
tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate
CID 118366748
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl 4-[[2-(phenylmethoxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128548

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate (CID 140904847) is tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate is C=CCN1C[C@@H](COCc2ccccc2)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate?
The InChIKey is XYHLHRMJWCPTRV-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27NO3/c1-5-11-20-12-16(17(20)18(21)23-19(2,3)4)14-22-13-15-9-7-6-8-10-15/h5-10,16-17H,1,11-14H2,2-4H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate?
tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate is sourced from PubChem (CID 140904847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).