tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate

C21H25NO2 — CID 135064858

IUPACtert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-20(2,3)24-19(23)21(18-12-8-5-9-13-18)14-15-22(21)16-17-10-6-4-7-11-17/h4-13H,14-16H2,1-3H3
InChIKeyNXMZMDKEECPWHX-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate

tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate (PubChem CID 135064858) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate
PubChem CID135064858
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Nametert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-20(2,3)24-19(23)21(18-12-8-5-9-13-18)14-15-22(21)16-17-10-6-4-7-11-17/h4-13H,14-16H2,1-3H3
InChIKeyNXMZMDKEECPWHX-UHFFFAOYSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Diethylamino)ethyl alpha-phenyl-1-piperidineacetate
CID 72064
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate
CID 24988273
(1-Methylpiperidin-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate
CID 57400423
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate
CID 57391772
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate
CID 57393500
Ethyl-piperidyl-diphenylacetate
CID 226492
Ethyl alpha-phenyl-1-piperidineacetate
CID 202135
Pinolcaine
CID 71300421
tert-butyl 2-benzyl-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 6320931
(S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester
CID 10710179
Ethyl (4-methylphenyl)(piperidin-1-yl)acetate
CID 202136
Methyl 2-(dimethylamino)-2-phenylbutyrate
CID 3016036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate (CID 135064858) is tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate is CC(C)(C)OC(=O)C1(c2ccccc2)CCN1Cc1ccccc1.
What is the InChIKey of tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate?
The InChIKey is NXMZMDKEECPWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-20(2,3)24-19(23)21(18-12-8-5-9-13-18)14-15-22(21)16-17-10-6-4-7-11-17/h4-13H,14-16H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate?
tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-2-phenylazetidine-2-carboxylate is sourced from PubChem (CID 135064858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).