ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate

C16H21ClFNO2 — CID 176947589

IUPACethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate
SMILESCCOC(=O)CC(c1cccc(Cl)c1)C1(F)CCNCC1
InChIInChI=1S/C16H21ClFNO2/c1-2-21-15(20)11-14(12-4-3-5-13(17)10-12)16(18)6-8-19-9-7-16/h3-5,10,14,19H,2,6-9,11H2,1H3
InChIKeyIPDQGYUTVDISAS-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.47
Rot. Bonds5

About ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate

ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate (PubChem CID 176947589) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate
PubChem CID176947589
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Nameethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate
SMILESCCOC(=O)CC(c1cccc(Cl)c1)C1(F)CCNCC1
InChIInChI=1S/C16H21ClFNO2/c1-2-21-15(20)11-14(12-4-3-5-13(17)10-12)16(18)6-8-19-9-7-16/h3-5,10,14,19H,2,6-9,11H2,1H3
InChIKeyIPDQGYUTVDISAS-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 3-(3-chlorophenyl)-3-cyclopentyloxypropanoate
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N-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxamide
CID 63128913
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-methoxypiperidine-4-carboxamide
CID 119820003
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
ethyl 3-(2-aminooxypropanoylamino)-3-(3-chlorophenyl)propanoate
CID 167929050
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
N-[1-(3-chlorophenyl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120617790
ethyl 2-[2-[1-(3-chlorophenyl)ethylamino]ethoxy]acetate
CID 103242496
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate?
The IUPAC name of ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate (CID 176947589) is ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate is CCOC(=O)CC(c1cccc(Cl)c1)C1(F)CCNCC1.
What is the InChIKey of ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate?
The InChIKey is IPDQGYUTVDISAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-2-21-15(20)11-14(12-4-3-5-13(17)10-12)16(18)6-8-19-9-7-16/h3-5,10,14,19H,2,6-9,11H2,1H3.
What are the key properties of ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate?
ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate has a molecular weight of 313.80 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenyl)-3-(4-fluoropiperidin-4-yl)propanoate is sourced from PubChem (CID 176947589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).