ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

C20H28FNO3 — CID 42343526

IUPACethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCOC)CCCN(C/C=C/c2ccc(F)cc2)C1
InChIInChI=1S/C20H28FNO3/c1-3-25-19(23)20(12-15-24-2)11-5-14-22(16-20)13-4-6-17-7-9-18(21)10-8-17/h4,6-10H,3,5,11-16H2,1-2H3/b6-4+/t20-/m1/s1
InChIKeyBQMSMHLQTAWPNK-PEAOBZDDSA-N
MW349.45 g/mol
LogP3.52
Rot. Bonds8

About ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate (PubChem CID 42343526) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
PubChem CID42343526
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Nameethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCOC)CCCN(C/C=C/c2ccc(F)cc2)C1
InChIInChI=1S/C20H28FNO3/c1-3-25-19(23)20(12-15-24-2)11-5-14-22(16-20)13-4-6-17-7-9-18(21)10-8-17/h4,6-10H,3,5,11-16H2,1-2H3/b6-4+/t20-/m1/s1
InChIKeyBQMSMHLQTAWPNK-PEAOBZDDSA-N
XLogP3.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate (CID 42343526) is ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(CCOC)CCCN(C/C=C/c2ccc(F)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate?
The InChIKey is BQMSMHLQTAWPNK-PEAOBZDDSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-3-25-19(23)20(12-15-24-2)11-5-14-22(16-20)13-4-6-17-7-9-18(21)10-8-17/h4,6-10H,3,5,11-16H2,1-2H3/b6-4+/t20-/m1/s1.
What are the key properties of ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate?
ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate is sourced from PubChem (CID 42343526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).