3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one

C20H33NO3 — CID 123738552

IUPAC3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one
SMILESCC1(CCC2CC3OC(=O)C(CNCCO)C3CCC23CC3)CC1
InChIInChI=1S/C20H33NO3/c1-19(6-7-19)4-2-14-12-17-15(3-5-20(14)8-9-20)16(18(23)24-17)13-21-10-11-22/h14-17,21-22H,2-13H2,1H3
InChIKeyFZJPRKKCLUUAQF-UHFFFAOYSA-N
MW335.49 g/mol
LogP2.89
Rot. Bonds7

About 3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one

3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one (PubChem CID 123738552) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one
PubChem CID123738552
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one
SMILESCC1(CCC2CC3OC(=O)C(CNCCO)C3CCC23CC3)CC1
InChIInChI=1S/C20H33NO3/c1-19(6-7-19)4-2-14-12-17-15(3-5-20(14)8-9-20)16(18(23)24-17)13-21-10-11-22/h14-17,21-22H,2-13H2,1H3
InChIKeyFZJPRKKCLUUAQF-UHFFFAOYSA-N
XLogP2.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one?
The IUPAC name of 3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one (CID 123738552) is 3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one.
What is the SMILES notation for 3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one?
The canonical SMILES for 3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one is CC1(CCC2CC3OC(=O)C(CNCCO)C3CCC23CC3)CC1.
What is the InChIKey of 3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one?
The InChIKey is FZJPRKKCLUUAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-19(6-7-19)4-2-14-12-17-15(3-5-20(14)8-9-20)16(18(23)24-17)13-21-10-11-22/h14-17,21-22H,2-13H2,1H3.
What are the key properties of 3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one?
3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one has a molecular weight of 335.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one is sourced from PubChem (CID 123738552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).