[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate

About [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate

[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (PubChem CID 8809411) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.

Molecular Properties

Compound Name	[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
PubChem CID	8809411
Molecular Formula	C22H21NO7
Molecular Weight	411.41 g/mol
Exact Mass	411.13
IUPAC Name	[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
SMILES	C[C@H](NC(=O)COC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccco1
InChI	InChI=1S/C22H21NO7/c1-13(18-6-3-9-27-18)23-20(24)11-29-21(25)12-28-14-7-8-16-15-4-2-5-17(15)22(26)30-19(16)10-14/h3,6-10,13H,2,4-5,11-12H2,1H3,(H,23,24)/t13-/m0/s1
InChIKey	CVCILTDXGGJKES-ZDUSSCGKSA-N
XLogP	2.67
TPSA	107.98 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.41
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?

The IUPAC name of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (CID 8809411) is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.

What is the SMILES notation for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?

The canonical SMILES for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is C[C@H](NC(=O)COC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccco1.

What is the InChIKey of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?

The InChIKey is CVCILTDXGGJKES-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21NO7/c1-13(18-6-3-9-27-18)23-20(24)11-29-21(25)12-28-14-7-8-16-15-4-2-5-17(15)22(26)30-19(16)10-14/h3,6-10,13H,2,4-5,11-12H2,1H3,(H,23,24)/t13-/m0/s1.

What are the key properties of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?

[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate has a molecular weight of 411.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is sourced from PubChem (CID 8809411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).