4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate

C37H66FN3O6 — CID 157292217

IUPAC4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC12CCC(F)(CC1)CC2.CC(C)(C)OC(=O)NCC12CCC(O)(CC1)CC2.NCC12CCC(O)(CC1)CC2
InChIInChI=1S/C14H24FNO2.C14H25NO3.C9H17NO/c1-12(2,3)18-11(17)16-10-13-4-7-14(15,8-5-13)9-6-13;1-12(2,3)18-11(16)15-10-13-4-7-14(17,8-5-13)9-6-13;10-7-8-1-4-9(11,5-2-8)6-3-8/h4-10H2,1-3H3,(H,16,17);17H,4-10H2,1-3H3,(H,15,16);11H,1-7,10H2
InChIKeyBAXZQQDKHOAOMC-UHFFFAOYSA-N
MW667.95 g/mol
LogP7.20
Rot. Bonds5

About 4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate

4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate (PubChem CID 157292217) has the molecular formula C37H66FN3O6 and a molecular weight of 667.95 g/mol. Its IUPAC name is 4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate.

Molecular Properties

Compound Name4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate
PubChem CID157292217
Molecular FormulaC37H66FN3O6
Molecular Weight667.95 g/mol
Exact Mass667.49
IUPAC Name4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC12CCC(F)(CC1)CC2.CC(C)(C)OC(=O)NCC12CCC(O)(CC1)CC2.NCC12CCC(O)(CC1)CC2
InChIInChI=1S/C14H24FNO2.C14H25NO3.C9H17NO/c1-12(2,3)18-11(17)16-10-13-4-7-14(15,8-5-13)9-6-13;1-12(2,3)18-11(16)15-10-13-4-7-14(17,8-5-13)9-6-13;10-7-8-1-4-9(11,5-2-8)6-3-8/h4-10H2,1-3H3,(H,16,17);17H,4-10H2,1-3H3,(H,15,16);11H,1-7,10H2
InChIKeyBAXZQQDKHOAOMC-UHFFFAOYSA-N
XLogP7.20
TPSA143.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.95
LogP ≤ 57.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[5-(aminomethyl)-1-bicyclo[3.1.1]heptanyl]methyl]carbamate
CID 125461960
tert-butyl N-[[4-(2-aminoacetyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 171767514
tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 159887949
tert-butyl N-[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methyl]carbamate
CID 155895291
tert-butyl N-[(4-fluoro-1-methylpiperidin-4-yl)methyl]carbamate
CID 140958930
tert-butyl N-[[3-(aminomethyl)-3-hydroxycyclobutyl]methyl]carbamate
CID 139022576
tert-butyl N-[(4-carbamoyl-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-cyano-1-bicyclo[2.2.2]octanyl)methyl]carbamate
CID 159386808
tert-butyl N-[(3-fluoroazetidin-3-yl)methyl]carbamate;hydrochloride
CID 118998436
tert-butyl N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)carbamate
CID 171397407
tert-butyl N-[[2,2-difluoro-1-(iodomethyl)cyclopropyl]methyl]carbamate
CID 170915051
tert-butyl N-[(1-formylcyclobutyl)methyl]carbamate
CID 119032070
tert-butyl N-[1-(aminomethyl)-2,2-difluorocyclopropyl]carbamate
CID 167726383

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate?
The IUPAC name of 4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate (CID 157292217) is 4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate.
What is the SMILES notation for 4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate?
The canonical SMILES for 4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate is CC(C)(C)OC(=O)NCC12CCC(F)(CC1)CC2.CC(C)(C)OC(=O)NCC12CCC(O)(CC1)CC2.NCC12CCC(O)(CC1)CC2.
What is the InChIKey of 4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate?
The InChIKey is BAXZQQDKHOAOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FNO2.C14H25NO3.C9H17NO/c1-12(2,3)18-11(17)16-10-13-4-7-14(15,8-5-13)9-6-13;1-12(2,3)18-11(16)15-10-13-4-7-14(17,8-5-13)9-6-13;10-7-8-1-4-9(11,5-2-8)6-3-8/h4-10H2,1-3H3,(H,16,17);17H,4-10H2,1-3H3,(H,15,16);11H,1-7,10H2.
What are the key properties of 4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate?
4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate has a molecular weight of 667.95 g/mol, XLogP of 7.20, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)bicyclo[2.2.2]octan-1-ol;tert-butyl N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]carbamate;tert-butyl N-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]carbamate is sourced from PubChem (CID 157292217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).