tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate

C20H29NO4 — CID 11791958

IUPACtert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate
SMILESCCCCC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-6-7-8-9-16-17(19(23)25-20(2,3)4)21(18(16)22)14-10-12-15(24-5)13-11-14/h10-13,16-17H,6-9H2,1-5H3/t16-,17-/m0/s1
InChIKeyLGZMKFAPXNKRFV-IRXDYDNUSA-N
MW347.46 g/mol
LogP3.95
Rot. Bonds7

About tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate

tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate (PubChem CID 11791958) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate
PubChem CID11791958
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate
SMILESCCCCC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-6-7-8-9-16-17(19(23)25-20(2,3)4)21(18(16)22)14-10-12-15(24-5)13-11-14/h10-13,16-17H,6-9H2,1-5H3/t16-,17-/m0/s1
InChIKeyLGZMKFAPXNKRFV-IRXDYDNUSA-N
XLogP3.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 10502489
methyl (2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486394
ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 70322331
[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl (2S,3S)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 10625721
ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 135014634
(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 101007675
1-(4-methoxyphenyl)-3-pentylpyrrolidine-2,5-dione
CID 141142430
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486426
tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 13471482
ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384
2-[(2R,3R)-2-benzoyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]acetic acid
CID 67698706

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate (CID 11791958) is tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate is CCCCC[C@@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate?
The InChIKey is LGZMKFAPXNKRFV-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29NO4/c1-6-7-8-9-16-17(19(23)25-20(2,3)4)21(18(16)22)14-10-12-15(24-5)13-11-14/h10-13,16-17H,6-9H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate?
tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-pentylazetidine-2-carboxylate is sourced from PubChem (CID 11791958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).