ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate

C27H30FNO3 — CID 67296309

IUPACethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc([C@@H]2CC[C@H](N[C@H](C)c3cccc4ccccc34)C2)cc1F
InChIInChI=1S/C27H30FNO3/c1-3-31-27(30)17-32-26-14-12-21(16-25(26)28)20-11-13-22(15-20)29-18(2)23-10-6-8-19-7-4-5-9-24(19)23/h4-10,12,14,16,18,20,22,29H,3,11,13,15,17H2,1-2H3/t18-,20-,22+/m1/s1
InChIKeyQFGQEQARSVCSPN-UZKOGDIHSA-N
MW435.54 g/mol
LogP5.91
Rot. Bonds8

About ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate

ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate (PubChem CID 67296309) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate
PubChem CID67296309
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Nameethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc([C@@H]2CC[C@H](N[C@H](C)c3cccc4ccccc34)C2)cc1F
InChIInChI=1S/C27H30FNO3/c1-3-31-27(30)17-32-26-14-12-21(16-25(26)28)20-11-13-22(15-20)29-18(2)23-10-6-8-19-7-4-5-9-24(19)23/h4-10,12,14,16,18,20,22,29H,3,11,13,15,17H2,1-2H3/t18-,20-,22+/m1/s1
InChIKeyQFGQEQARSVCSPN-UZKOGDIHSA-N
XLogP5.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate (CID 67296309) is ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate is CCOC(=O)COc1ccc([C@@H]2CC[C@H](N[C@H](C)c3cccc4ccccc34)C2)cc1F.
What is the InChIKey of ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate?
The InChIKey is QFGQEQARSVCSPN-UZKOGDIHSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-3-31-27(30)17-32-26-14-12-21(16-25(26)28)20-11-13-22(15-20)29-18(2)23-10-6-8-19-7-4-5-9-24(19)23/h4-10,12,14,16,18,20,22,29H,3,11,13,15,17H2,1-2H3/t18-,20-,22+/m1/s1.
What are the key properties of ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate?
ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate has a molecular weight of 435.54 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate is sourced from PubChem (CID 67296309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).