3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane

C54H102N10O6 — CID 158509353

IUPAC3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESC1CC2CNCC1C2.C=O.C=O.CC(C)(C)OC(=O)N1CC2CCC(C1)N2.CN1C2CCC1CN(C(=O)OC(C)(C)C)C2.CN1C2CCC1CNC2.CN1CC2CCC(C1)N2.CN1CC2CCC(C2)C1
InChIInChI=1S/C12H22N2O2.C11H20N2O2.C8H15N.2C7H14N2.C7H13N.2CH2O/c1-12(2,3)16-11(15)14-7-9-5-6-10(8-14)13(9)4;1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8;1-9-5-7-2-3-8(4-7)6-9;1-9-4-6-2-3-7(5-9)8-6;1-9-6-2-3-7(9)5-8-4-6;1-2-7-3-6(1)4-8-5-7;2*1-2/h9-10H,5-8H2,1-4H3;8-9,12H,4-7H2,1-3H3;7-8H,2-6H2,1H3;2*6-8H,2-5H2,1H3;6-8H,1-5H2;2*1H2
InChIKeyHKVXITCXPBOBBC-UHFFFAOYSA-N
MW987.47 g/mol
LogP5.15
Rot. Bonds

About 3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane

3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 158509353) has the molecular formula C54H102N10O6 and a molecular weight of 987.47 g/mol. Its IUPAC name is 3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID158509353
Molecular FormulaC54H102N10O6
Molecular Weight987.47 g/mol
Exact Mass986.80
IUPAC Name3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESC1CC2CNCC1C2.C=O.C=O.CC(C)(C)OC(=O)N1CC2CCC(C1)N2.CN1C2CCC1CN(C(=O)OC(C)(C)C)C2.CN1C2CCC1CNC2.CN1CC2CCC(C1)N2.CN1CC2CCC(C2)C1
InChIInChI=1S/C12H22N2O2.C11H20N2O2.C8H15N.2C7H14N2.C7H13N.2CH2O/c1-12(2,3)16-11(15)14-7-9-5-6-10(8-14)13(9)4;1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8;1-9-5-7-2-3-8(4-7)6-9;1-9-4-6-2-3-7(5-9)8-6;1-9-6-2-3-7(9)5-8-4-6;1-2-7-3-6(1)4-8-5-7;2*1-2/h9-10H,5-8H2,1-4H3;8-9,12H,4-7H2,1-3H3;7-8H,2-6H2,1H3;2*6-8H,2-5H2,1H3;6-8H,1-5H2;2*1H2
InChIKeyHKVXITCXPBOBBC-UHFFFAOYSA-N
XLogP5.15
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.47
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane with MolForge

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Related Compounds

tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 53415348
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 168903998
tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167310373
tert-butyl 8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
CID 164978891
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545173
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate
CID 95396699
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 122507916
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane (CID 158509353) is 3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane is C1CC2CNCC1C2.C=O.C=O.CC(C)(C)OC(=O)N1CC2CCC(C1)N2.CN1C2CCC1CN(C(=O)OC(C)(C)C)C2.CN1C2CCC1CNC2.CN1CC2CCC(C1)N2.CN1CC2CCC(C2)C1.
What is the InChIKey of 3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is HKVXITCXPBOBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.C11H20N2O2.C8H15N.2C7H14N2.C7H13N.2CH2O/c1-12(2,3)16-11(15)14-7-9-5-6-10(8-14)13(9)4;1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8;1-9-5-7-2-3-8(4-7)6-9;1-9-4-6-2-3-7(5-9)8-6;1-9-6-2-3-7(9)5-8-4-6;1-2-7-3-6(1)4-8-5-7;2*1-2/h9-10H,5-8H2,1-4H3;8-9,12H,4-7H2,1-3H3;7-8H,2-6H2,1H3;2*6-8H,2-5H2,1H3;6-8H,1-5H2;2*1H2.
What are the key properties of 3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane?
3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 987.47 g/mol, XLogP of 5.15, 0 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.2.1]octane;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;formaldehyde;3-methyl-3-azabicyclo[3.2.1]octane;3-methyl-3,8-diazabicyclo[3.2.1]octane;8-methyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 158509353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).