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

C30H52N2O7 — CID 159887949

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCC12CCC(C(=O)O)(CC1)CC2.CC(C)(C)OC(=O)NCC12CCC(CO)(CC1)CC2
InChIInChI=1S/C15H25NO4.C15H27NO3/c1-13(2,3)20-12(19)16-10-14-4-7-15(8-5-14,9-6-14)11(17)18;1-13(2,3)19-12(18)16-10-14-4-7-15(11-17,8-5-14)9-6-14/h4-10H2,1-3H3,(H,16,19)(H,17,18);17H,4-11H2,1-3H3,(H,16,18)
InChIKeyNUJJSXGRPDPIEV-UHFFFAOYSA-N
MW552.75 g/mol
LogP5.78
Rot. Bonds6

About 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

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 (PubChem CID 159887949) has the molecular formula C30H52N2O7 and a molecular weight of 552.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159887949
Molecular FormulaC30H52N2O7
Molecular Weight552.75 g/mol
Exact Mass552.38
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCC12CCC(C(=O)O)(CC1)CC2.CC(C)(C)OC(=O)NCC12CCC(CO)(CC1)CC2
InChIInChI=1S/C15H25NO4.C15H27NO3/c1-13(2,3)20-12(19)16-10-14-4-7-15(8-5-14,9-6-14)11(17)18;1-13(2,3)19-12(18)16-10-14-4-7-15(11-17,8-5-14)9-6-14/h4-10H2,1-3H3,(H,16,19)(H,17,18);17H,4-11H2,1-3H3,(H,16,18)
InChIKeyNUJJSXGRPDPIEV-UHFFFAOYSA-N
XLogP5.78
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[[4-(2-aminoacetyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 171767514
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
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
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
tert-butyl N-[[5-(aminomethyl)-1-bicyclo[3.1.1]heptanyl]methyl]carbamate
CID 125461960
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
tert-butyl N-[[4-(hydroxymethyl)piperidin-4-yl]methyl]carbamate;hydrochloride
CID 163332476
tert-butyl N-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]carbamate
CID 121207999
tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate
CID 115671394
tert-butyl N-[(1-formylcyclobutyl)methyl]carbamate
CID 119032070
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC12CCC(C(=O)O)(CC1)CC2.CC(C)(C)OC(=O)NCC12CCC(CO)(CC1)CC2.
What is the InChIKey of 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?
The InChIKey is NUJJSXGRPDPIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4.C15H27NO3/c1-13(2,3)20-12(19)16-10-14-4-7-15(8-5-14,9-6-14)11(17)18;1-13(2,3)19-12(18)16-10-14-4-7-15(11-17,8-5-14)9-6-14/h4-10H2,1-3H3,(H,16,19)(H,17,18);17H,4-11H2,1-3H3,(H,16,18).
What are the key properties of 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?
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 has a molecular weight of 552.75 g/mol, XLogP of 5.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159887949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).