(1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine

C11H21NO — CID 101274303

IUPAC(1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine
SMILESCCC(C)N[C@@]12C[C@]1(C)CCCO2
InChIInChI=1S/C11H21NO/c1-4-9(2)12-11-8-10(11,3)6-5-7-13-11/h9,12H,4-8H2,1-3H3/t9?,10-,11+/m0/s1
InChIKeyXSCFMEPLZRQVGK-QXXIUIOUSA-N
MW183.29 g/mol
LogP2.29
Rot. Bonds3

About (1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine

(1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine (PubChem CID 101274303) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine.

Molecular Properties

Compound Name(1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine
PubChem CID101274303
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine
SMILESCCC(C)N[C@@]12C[C@]1(C)CCCO2
InChIInChI=1S/C11H21NO/c1-4-9(2)12-11-8-10(11,3)6-5-7-13-11/h9,12H,4-8H2,1-3H3/t9?,10-,11+/m0/s1
InChIKeyXSCFMEPLZRQVGK-QXXIUIOUSA-N
XLogP2.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine?
The IUPAC name of (1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine (CID 101274303) is (1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine.
What is the SMILES notation for (1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine?
The canonical SMILES for (1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine is CCC(C)N[C@@]12C[C@]1(C)CCCO2.
What is the InChIKey of (1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine?
The InChIKey is XSCFMEPLZRQVGK-QXXIUIOUSA-N. The full InChI is InChI=1S/C11H21NO/c1-4-9(2)12-11-8-10(11,3)6-5-7-13-11/h9,12H,4-8H2,1-3H3/t9?,10-,11+/m0/s1.
What are the key properties of (1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine?
(1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine has a molecular weight of 183.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-N-butan-2-yl-6-methyl-2-oxabicyclo[4.1.0]heptan-1-amine is sourced from PubChem (CID 101274303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).