methyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate

C17H23FN2O3 — CID 100838826

IUPACmethyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate
SMILESCCC(=O)N[C@@H]1CCCN([C@@H](C(=O)OC)c2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN2O3/c1-3-15(21)19-14-5-4-10-20(11-14)16(17(22)23-2)12-6-8-13(18)9-7-12/h6-9,14,16H,3-5,10-11H2,1-2H3,(H,19,21)/t14-,16-/m1/s1
InChIKeyBJYAQDALGZCSKL-GDBMZVCRSA-N
MW322.38 g/mol
LogP2.03
Rot. Bonds5

About methyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate

methyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate (PubChem CID 100838826) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is methyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate
PubChem CID100838826
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Namemethyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate
SMILESCCC(=O)N[C@@H]1CCCN([C@@H](C(=O)OC)c2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN2O3/c1-3-15(21)19-14-5-4-10-20(11-14)16(17(22)23-2)12-6-8-13(18)9-7-12/h6-9,14,16H,3-5,10-11H2,1-2H3,(H,19,21)/t14-,16-/m1/s1
InChIKeyBJYAQDALGZCSKL-GDBMZVCRSA-N
XLogP2.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-fluorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetate
CID 111750143
(2S)-2-[(3R)-3-acetamidopiperidin-1-yl]-2-(4-fluorophenyl)acetamide
CID 97312757
methyl (2S)-2-(4-ethoxypiperidin-1-yl)-2-(4-fluorophenyl)acetate
CID 95276178
methyl (2S)-2-[(2S)-2-ethylmorpholin-4-yl]-2-(4-fluorophenyl)acetate
CID 95160744
methyl (2R)-2-(4-ethylsulfonylpiperazin-1-yl)-2-(4-fluorophenyl)acetate
CID 95280387
N-[1-(4-phenylsulfanylbutan-2-yl)piperidin-3-yl]propanamide
CID 71850304
methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate
CID 86879116
N-[1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]piperidin-3-yl]propanamide
CID 110911083
methyl 2-(cyclopropanecarbonylamino)-2-(4-fluorophenyl)acetate
CID 130277314
methyl (2R)-2-cyclopentyl-2-(4-fluorophenyl)acetate
CID 124640320
N-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-2-methylpropanamide
CID 110921581
N-[(3S)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 98726634

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate?
The IUPAC name of methyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate (CID 100838826) is methyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate.
What is the SMILES notation for methyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate?
The canonical SMILES for methyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate is CCC(=O)N[C@@H]1CCCN([C@@H](C(=O)OC)c2ccc(F)cc2)C1.
What is the InChIKey of methyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate?
The InChIKey is BJYAQDALGZCSKL-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-3-15(21)19-14-5-4-10-20(11-14)16(17(22)23-2)12-6-8-13(18)9-7-12/h6-9,14,16H,3-5,10-11H2,1-2H3,(H,19,21)/t14-,16-/m1/s1.
What are the key properties of methyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate?
methyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate has a molecular weight of 322.38 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-fluorophenyl)-2-[(3R)-3-(propanoylamino)piperidin-1-yl]acetate is sourced from PubChem (CID 100838826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).