ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate

C26H33NO4 — CID 68777027

IUPACethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc([C@H]2CC[C@H](NC(C)c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C26H33NO4/c1-3-29-26(28)13-6-19-4-7-20(8-5-19)22-9-11-23(16-22)27-18(2)21-10-12-24-25(17-21)31-15-14-30-24/h4-5,7-8,10,12,17-18,22-23,27H,3,6,9,11,13-16H2,1-2H3/t18?,22-,23-/m0/s1
InChIKeyIKJKMMUOFPYJJU-BFLQJQPQSA-N
MW423.55 g/mol
LogP4.94
Rot. Bonds8

About ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate

ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate (PubChem CID 68777027) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate
PubChem CID68777027
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Nameethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc([C@H]2CC[C@H](NC(C)c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C26H33NO4/c1-3-29-26(28)13-6-19-4-7-20(8-5-19)22-9-11-23(16-22)27-18(2)21-10-12-24-25(17-21)31-15-14-30-24/h4-5,7-8,10,12,17-18,22-23,27H,3,6,9,11,13-16H2,1-2H3/t18?,22-,23-/m0/s1
InChIKeyIKJKMMUOFPYJJU-BFLQJQPQSA-N
XLogP4.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate (CID 68777027) is ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate is CCOC(=O)CCc1ccc([C@H]2CC[C@H](NC(C)c3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate?
The InChIKey is IKJKMMUOFPYJJU-BFLQJQPQSA-N. The full InChI is InChI=1S/C26H33NO4/c1-3-29-26(28)13-6-19-4-7-20(8-5-19)22-9-11-23(16-22)27-18(2)21-10-12-24-25(17-21)31-15-14-30-24/h4-5,7-8,10,12,17-18,22-23,27H,3,6,9,11,13-16H2,1-2H3/t18?,22-,23-/m0/s1.
What are the key properties of ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate?
ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate has a molecular weight of 423.55 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate is sourced from PubChem (CID 68777027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).