benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate

C17H25NO4 — CID 177342463

IUPACbenzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(O)CC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-15(19)9-14-10-18(11-14)16(20)21-12-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3
InChIKeyTYGPVKLVWQJMGE-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.78
Rot. Bonds5

About benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate

benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate (PubChem CID 177342463) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate
PubChem CID177342463
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namebenzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(O)CC1CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-15(19)9-14-10-18(11-14)16(20)21-12-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3
InChIKeyTYGPVKLVWQJMGE-UHFFFAOYSA-N
XLogP2.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 154462312
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
tert-butyl 3-[(2R)-2-amino-2-phenylmethoxyethyl]azetidine-1-carboxylate
CID 166729062
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate
CID 156538201
benzyl 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 158771336
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 167732486

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate (CID 177342463) is benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate is CC(C)(C)OC(O)CC1CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate?
The InChIKey is TYGPVKLVWQJMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-15(19)9-14-10-18(11-14)16(20)21-12-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3.
What are the key properties of benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate?
benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 177342463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).