N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine

C17H27NO2 — CID 84596992

IUPACN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
SMILESC1=C(CCNC2C3CCOC3C23CCCC3)CCOC1
InChIInChI=1S/C17H27NO2/c1-2-8-17(7-1)15(14-6-12-20-16(14)17)18-9-3-13-4-10-19-11-5-13/h4,14-16,18H,1-3,5-12H2
InChIKeyHDNKLVPEOASEJJ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.66
Rot. Bonds4

About N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine

N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine (PubChem CID 84596992) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
PubChem CID84596992
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
SMILESC1=C(CCNC2C3CCOC3C23CCCC3)CCOC1
InChIInChI=1S/C17H27NO2/c1-2-8-17(7-1)15(14-6-12-20-16(14)17)18-9-3-13-4-10-19-11-5-13/h4,14-16,18H,1-3,5-12H2
InChIKeyHDNKLVPEOASEJJ-UHFFFAOYSA-N
XLogP2.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine (CID 84596992) is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine is C1=C(CCNC2C3CCOC3C23CCCC3)CCOC1.
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
The InChIKey is HDNKLVPEOASEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-2-8-17(7-1)15(14-6-12-20-16(14)17)18-9-3-13-4-10-19-11-5-13/h4,14-16,18H,1-3,5-12H2.
What are the key properties of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine has a molecular weight of 277.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine is sourced from PubChem (CID 84596992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).