3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane

C16H29NO — CID 170368803

IUPAC3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane
SMILESCCC(C)(C)OCC1(CN2CC3CC(C3)C2)CC1
InChIInChI=1S/C16H29NO/c1-4-15(2,3)18-12-16(5-6-16)11-17-9-13-7-14(8-13)10-17/h13-14H,4-12H2,1-3H3
InChIKeySGZGQHMJBDMQHV-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.31
Rot. Bonds6

About 3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane

3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane (PubChem CID 170368803) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane
PubChem CID170368803
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane
SMILESCCC(C)(C)OCC1(CN2CC3CC(C3)C2)CC1
InChIInChI=1S/C16H29NO/c1-4-15(2,3)18-12-16(5-6-16)11-17-9-13-7-14(8-13)10-17/h13-14H,4-12H2,1-3H3
InChIKeySGZGQHMJBDMQHV-UHFFFAOYSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-(ethoxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane
CID 176939346
3,3-dimethyl-1-[2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 170777503
3-(2,2-dimethylpropyl)-1-[[1-(methoxymethyl)cyclopropyl]methyl]azetidine
CID 170276303
1-(bromomethyl)-1-(2-methylbutan-2-yloxymethyl)cyclohexane
CID 65002451
1-(bromomethyl)-1-(2-methylbutan-2-yloxymethyl)cycloheptane
CID 65010010
1-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclobutyl]methyl]azetidine
CID 171611844
3,3-dimethyl-1-[2-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 169289992
1-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-4-(trifluoromethyl)piperidine
CID 170369368
N,N-diethyl-1-[[1-(methoxymethyl)cyclopropyl]methyl]azetidin-3-amine
CID 178038248
3-[[1-[[(2R)-3-methylbutan-2-yl]oxymethyl]cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane
CID 174148896
ethane;(2S,6R)-4-[[1-(methoxymethyl)cyclopropyl]methyl]-2,6-dimethylmorpholine
CID 177009766
1,1-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclopropyl]methyl]-1,4-thiazepane
CID 170368810

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane (CID 170368803) is 3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane is CCC(C)(C)OCC1(CN2CC3CC(C3)C2)CC1.
What is the InChIKey of 3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane?
The InChIKey is SGZGQHMJBDMQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-4-15(2,3)18-12-16(5-6-16)11-17-9-13-7-14(8-13)10-17/h13-14H,4-12H2,1-3H3.
What are the key properties of 3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane?
3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane has a molecular weight of 251.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methylbutan-2-yloxymethyl)cyclopropyl]methyl]-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 170368803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).