tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate

C18H27NO3 — CID 104890831

IUPACtert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate
SMILESCC(C)Cc1cccc(C2(O)CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H27NO3/c1-13(2)9-14-7-6-8-15(10-14)18(21)11-19(12-18)16(20)22-17(3,4)5/h6-8,10,13,21H,9,11-12H2,1-5H3
InChIKeyPWTDNIVDHZYUOX-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate

tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate (PubChem CID 104890831) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate
PubChem CID104890831
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate
SMILESCC(C)Cc1cccc(C2(O)CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H27NO3/c1-13(2)9-14-7-6-8-15(10-14)18(21)11-19(12-18)16(20)22-17(3,4)5/h6-8,10,13,21H,9,11-12H2,1-5H3
InChIKeyPWTDNIVDHZYUOX-UHFFFAOYSA-N
XLogP3.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-hydroxy-3-quinolin-6-ylazetidine-1-carboxylate
CID 103775238
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
3-methoxy-1-[3-(2-methylpropyl)phenyl]cyclobutan-1-ol
CID 106823598
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 3-hydroxy-3-quinolin-3-ylazetidine-1-carboxylate
CID 103695996
4-methoxy-1-[3-(2-methylpropyl)phenyl]cyclohexan-1-ol
CID 116542858
tert-butyl 3-hydroxy-3-(5-methyl-3-pyridinyl)azetidine-1-carboxylate
CID 115373753
tert-butyl 7-hydroxy-7-phenyl-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 134231147
tert-butyl 3-(furan-2-yl)-3-hydroxyazetidine-1-carboxylate
CID 53439643
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737
tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 155978021
4-[3-(2-methylpropyl)phenyl]-1-propylpiperidin-4-ol
CID 116542318

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate (CID 104890831) is tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate is CC(C)Cc1cccc(C2(O)CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate?
The InChIKey is PWTDNIVDHZYUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13(2)9-14-7-6-8-15(10-14)18(21)11-19(12-18)16(20)22-17(3,4)5/h6-8,10,13,21H,9,11-12H2,1-5H3.
What are the key properties of tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate?
tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 104890831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).