tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate

C18H23NO4 — CID 15025573

IUPACtert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate
SMILESC=C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H]1COCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-5-14-15(12-22-11-13-9-7-6-8-10-13)19(16(14)20)17(21)23-18(2,3)4/h5-10,14-15H,1,11-12H2,2-4H3/t14-,15-/m1/s1
InChIKeyRGSGZGDTRPJCTB-HUUCEWRRSA-N
MW317.38 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate

tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate (PubChem CID 15025573) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate
PubChem CID15025573
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Nametert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate
SMILESC=C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H]1COCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-5-14-15(12-22-11-13-9-7-6-8-10-13)19(16(14)20)17(21)23-18(2,3)4/h5-10,14-15H,1,11-12H2,2-4H3/t14-,15-/m1/s1
InChIKeyRGSGZGDTRPJCTB-HUUCEWRRSA-N
XLogP3.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.15
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

3-Benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 12162212
Benzyl 1-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopentan-2-yl]-3-methyl-4-oxoazetidine-2-carboxylate
CID 44402843
7-[4-(Benzyloxy)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56916704
tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate
CID 146167457
(4R,5S)-3-butanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11118383
l-Leucine, N-methyl-N-benzyloxycarbonyl-, benzyl ester
CID 91699809
2-O-ethyl 1-O-[(2-fluorophenyl)methyl] (2S)-azetidine-1,2-dicarboxylate
CID 164673410
tert-butyl (4S)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10315806
tert-butyl N-methyl-N-[(2R,3R)-2-phenyloxetan-3-yl]carbamate
CID 10682971
Tert-butyl 3-(phenylmethoxymethyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 9928166
1-O-benzyl 2-O-tert-butyl (2R,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10779922
benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
CID 10880835

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate (CID 15025573) is tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate is C=C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate?
The InChIKey is RGSGZGDTRPJCTB-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-14-15(12-22-11-13-9-7-6-8-10-13)19(16(14)20)17(21)23-18(2,3)4/h5-10,14-15H,1,11-12H2,2-4H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate?
tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-ethenyl-2-oxo-4-(phenylmethoxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 15025573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).