(3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine

C11H19NO — CID 129158445

IUPAC(3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine
SMILESCC1(N)CC2CC3(CCO3)C[C@H]2C1
InChIInChI=1S/C11H19NO/c1-10(12)4-8-6-11(2-3-13-11)7-9(8)5-10/h8-9H,2-7,12H2,1H3/t8-,9?,10?,11?/m1/s1
InChIKeyHKTOEJZEDWOITE-XUHYKBHQSA-N
MW181.28 g/mol
LogP1.68
Rot. Bonds

About (3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine

(3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine (PubChem CID 129158445) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine.

Molecular Properties

Compound Name(3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine
PubChem CID129158445
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine
SMILESCC1(N)CC2CC3(CCO3)C[C@H]2C1
InChIInChI=1S/C11H19NO/c1-10(12)4-8-6-11(2-3-13-11)7-9(8)5-10/h8-9H,2-7,12H2,1H3/t8-,9?,10?,11?/m1/s1
InChIKeyHKTOEJZEDWOITE-XUHYKBHQSA-N
XLogP1.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine with MolForge

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Related Compounds

7-methyltricyclo[3.3.1.03,9]nonan-7-amine
CID 152844256
ethane;6-methyl-1-oxaspiro[3.4]octane
CID 144986625
8-methyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 21134196
methanamine;molecular hydrogen;1-oxaspiro[3.5]nonane
CID 171551994
6-oxaspiro[4.5]decan-9-yl-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 105016821
(4,4-dimethylcyclohexyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 79910537
4-(difluoromethyl)-2-ethyl-2-methyloxan-4-amine
CID 80605848
(3aS,6aS)-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan
CID 144631542
2-methyl-6-(6-oxaspiro[4.5]decan-9-yl)piperidine
CID 106780757
2-amino-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 116551698
(7S)-7-methyl-4-oxaspiro[2.5]octane
CID 139336511
1-(2,2-dimethyloxan-4-yl)cyclopropan-1-amine
CID 83905727

Frequently Asked Questions

What is the IUPAC name of (3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine?
The IUPAC name of (3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine (CID 129158445) is (3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine.
What is the SMILES notation for (3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine?
The canonical SMILES for (3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine is CC1(N)CC2CC3(CCO3)C[C@H]2C1.
What is the InChIKey of (3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine?
The InChIKey is HKTOEJZEDWOITE-XUHYKBHQSA-N. The full InChI is InChI=1S/C11H19NO/c1-10(12)4-8-6-11(2-3-13-11)7-9(8)5-10/h8-9H,2-7,12H2,1H3/t8-,9?,10?,11?/m1/s1.
What are the key properties of (3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine?
(3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine has a molecular weight of 181.28 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-oxetane]-2-amine is sourced from PubChem (CID 129158445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).