tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate

C21H31NO3 — CID 169276307

IUPACtert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate
SMILESCOC12CCC(Cc3ccc(NC(=O)OC(C)(C)C)cc3)(CC1)CC2
InChIInChI=1S/C21H31NO3/c1-19(2,3)25-18(23)22-17-7-5-16(6-8-17)15-20-9-12-21(24-4,13-10-20)14-11-20/h5-8H,9-15H2,1-4H3,(H,22,23)
InChIKeyDVIUCILWCXPPSK-UHFFFAOYSA-N
MW345.48 g/mol
LogP5.32
Rot. Bonds4

About tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate

tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate (PubChem CID 169276307) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate
PubChem CID169276307
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nametert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate
SMILESCOC12CCC(Cc3ccc(NC(=O)OC(C)(C)C)cc3)(CC1)CC2
InChIInChI=1S/C21H31NO3/c1-19(2,3)25-18(23)22-17-7-5-16(6-8-17)15-20-9-12-21(24-4,13-10-20)14-11-20/h5-8H,9-15H2,1-4H3,(H,22,23)
InChIKeyDVIUCILWCXPPSK-UHFFFAOYSA-N
XLogP5.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
CID 107239586
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
tert-butyl N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 131868653
3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
CID 170914560
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate
CID 103748116
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
tert-butyl N-[4-(3-methoxypropanoylamino)phenyl]carbamate
CID 58812989
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate (CID 169276307) is tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate is COC12CCC(Cc3ccc(NC(=O)OC(C)(C)C)cc3)(CC1)CC2.
What is the InChIKey of tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate?
The InChIKey is DVIUCILWCXPPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-19(2,3)25-18(23)22-17-7-5-16(6-8-17)15-20-9-12-21(24-4,13-10-20)14-11-20/h5-8H,9-15H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate?
tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate has a molecular weight of 345.48 g/mol, XLogP of 5.32, 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-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate is sourced from PubChem (CID 169276307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).