ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate

C25H28FNO4 — CID 37039173

IUPACethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C25H28FNO4/c1-2-30-24(28)16-21(17-7-9-20(26)10-8-17)18-11-13-27(14-12-18)25(29)23-15-19-5-3-4-6-22(19)31-23/h3-10,18,21,23H,2,11-16H2,1H3/t21-,23-/m1/s1
InChIKeySYRTXZQNWZUVFY-FYYLOGMGSA-N
MW425.50 g/mol
LogP4.10
Rot. Bonds6

About ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate

ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate (PubChem CID 37039173) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate
PubChem CID37039173
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Nameethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C25H28FNO4/c1-2-30-24(28)16-21(17-7-9-20(26)10-8-17)18-11-13-27(14-12-18)25(29)23-15-19-5-3-4-6-22(19)31-23/h3-10,18,21,23H,2,11-16H2,1H3/t21-,23-/m1/s1
InChIKeySYRTXZQNWZUVFY-FYYLOGMGSA-N
XLogP4.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate (CID 37039173) is ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate is CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1.
What is the InChIKey of ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate?
The InChIKey is SYRTXZQNWZUVFY-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H28FNO4/c1-2-30-24(28)16-21(17-7-9-20(26)10-8-17)18-11-13-27(14-12-18)25(29)23-15-19-5-3-4-6-22(19)31-23/h3-10,18,21,23H,2,11-16H2,1H3/t21-,23-/m1/s1.
What are the key properties of ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate?
ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate has a molecular weight of 425.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 37039173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).