tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate

C21H25NO3 — CID 169276515

IUPACtert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate
SMILESCOc1ccc(CC23C4C5C2C2C3C4C52NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25NO3/c1-19(2,3)25-18(23)22-21-15-12-16(21)14-17(21)13(15)20(12,14)9-10-5-7-11(24-4)8-6-10/h5-8,12-17H,9H2,1-4H3,(H,22,23)
InChIKeyASXIPFYRWDREIO-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate

tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate (PubChem CID 169276515) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate
PubChem CID169276515
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nametert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate
SMILESCOc1ccc(CC23C4C5C2C2C3C4C52NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H25NO3/c1-19(2,3)25-18(23)22-21-15-12-16(21)14-17(21)13(15)20(12,14)9-10-5-7-11(24-4)8-6-10/h5-8,12-17H,9H2,1-4H3,(H,22,23)
InChIKeyASXIPFYRWDREIO-UHFFFAOYSA-N
XLogP3.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 122515117
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446641
tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 73013256
tert-butyl N-[5-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]carbamate
CID 101112552
tert-butyl N-(4-methoxybenzoyl)carbamate
CID 14221825

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate (CID 169276515) is tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate is COc1ccc(CC23C4C5C2C2C3C4C52NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate?
The InChIKey is ASXIPFYRWDREIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-19(2,3)25-18(23)22-21-15-12-16(21)14-17(21)13(15)20(12,14)9-10-5-7-11(24-4)8-6-10/h5-8,12-17H,9H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate?
tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate has a molecular weight of 339.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-methoxyphenyl)methyl]cuban-1-yl]carbamate is sourced from PubChem (CID 169276515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).