tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate

C18H28N2O3 — CID 91506773

IUPACtert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate
SMILESCOC1CN(Cc2ccc(CCNC(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(21)19-10-9-14-5-7-15(8-6-14)11-20-12-16(13-20)22-4/h5-8,16H,9-13H2,1-4H3,(H,19,21)
InChIKeyVJDCASPOBOXZCF-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.58
Rot. Bonds6

About tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate (PubChem CID 91506773) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate
PubChem CID91506773
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate
SMILESCOC1CN(Cc2ccc(CCNC(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(21)19-10-9-14-5-7-15(8-6-14)11-20-12-16(13-20)22-4/h5-8,16H,9-13H2,1-4H3,(H,19,21)
InChIKeyVJDCASPOBOXZCF-UHFFFAOYSA-N
XLogP2.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate (CID 91506773) is tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate is COC1CN(Cc2ccc(CCNC(=O)OC(C)(C)C)cc2)C1.
What is the InChIKey of tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate?
The InChIKey is VJDCASPOBOXZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2,3)23-17(21)19-10-9-14-5-7-15(8-6-14)11-20-12-16(13-20)22-4/h5-8,16H,9-13H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate has a molecular weight of 320.43 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 91506773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).