tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate

C19H29NO3 — CID 146552213

IUPACtert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate
SMILESCCOC1(c2ccc(C(C)C)cc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H29NO3/c1-7-22-19(16-10-8-15(9-11-16)14(2)3)12-20(13-19)17(21)23-18(4,5)6/h8-11,14H,7,12-13H2,1-6H3
InChIKeyAHUDLEYZPOOQQC-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate

tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate (PubChem CID 146552213) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate
PubChem CID146552213
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nametert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate
SMILESCCOC1(c2ccc(C(C)C)cc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H29NO3/c1-7-22-19(16-10-8-15(9-11-16)14(2)3)12-20(13-19)17(21)23-18(4,5)6/h8-11,14H,7,12-13H2,1-6H3
InChIKeyAHUDLEYZPOOQQC-UHFFFAOYSA-N
XLogP4.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-ethoxy-3-hydroxyazetidine-1-carboxylate
CID 150244500
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815
tert-butyl 4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 90815171
tert-butyl (1S,5R)-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90845679
tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69450157
tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate
CID 168787841
tert-butyl 6-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168786772
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
tert-butyl 3-(difluoromethyl)-3-formylazetidine-1-carboxylate
CID 178013714
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate (CID 146552213) is tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate is CCOC1(c2ccc(C(C)C)cc2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate?
The InChIKey is AHUDLEYZPOOQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-7-22-19(16-10-8-15(9-11-16)14(2)3)12-20(13-19)17(21)23-18(4,5)6/h8-11,14H,7,12-13H2,1-6H3.
What are the key properties of tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate?
tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate is sourced from PubChem (CID 146552213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).