ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate

C18H24N2O3 — CID 66955120

IUPACethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(C[C@H](O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C18H24N2O3/c1-2-23-18(22)10-15-4-3-9-20(12-15)13-17(21)16-7-5-14(11-19)6-8-16/h5-8,15,17,21H,2-4,9-10,12-13H2,1H3/t15?,17-/m0/s1
InChIKeyVRAGLHNRJHPZCV-LWKPJOBUSA-N
MW316.40 g/mol
LogP2.26
Rot. Bonds6

About ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate

ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate (PubChem CID 66955120) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate
PubChem CID66955120
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(C[C@H](O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C18H24N2O3/c1-2-23-18(22)10-15-4-3-9-20(12-15)13-17(21)16-7-5-14(11-19)6-8-16/h5-8,15,17,21H,2-4,9-10,12-13H2,1H3/t15?,17-/m0/s1
InChIKeyVRAGLHNRJHPZCV-LWKPJOBUSA-N
XLogP2.26
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetate
CID 58374196
ethyl 2-[1-[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate
CID 66955528
ethyl 2-[(3R)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-cyanophenyl)ethyl]piperidin-3-yl]acetate
CID 66955526
4-[1-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 43590204
4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 64599116
1-(4-aminophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanol
CID 106586078
4-[2-[3-(diethylamino)pyrrolidin-1-yl]-1-hydroxyethyl]benzonitrile
CID 63169961
4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 63971727
2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 87214180
4-[1-hydroxy-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]benzonitrile
CID 63169530
ethyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-3-yl]carbamate
CID 111476618
(4-cyanophenyl)methyl 2-cyclopentylacetate
CID 2405362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate (CID 66955120) is ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate is CCOC(=O)CC1CCCN(C[C@H](O)c2ccc(C#N)cc2)C1.
What is the InChIKey of ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate?
The InChIKey is VRAGLHNRJHPZCV-LWKPJOBUSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-2-23-18(22)10-15-4-3-9-20(12-15)13-17(21)16-7-5-14(11-19)6-8-16/h5-8,15,17,21H,2-4,9-10,12-13H2,1H3/t15?,17-/m0/s1.
What are the key properties of ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate?
ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate has a molecular weight of 316.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2R)-2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-3-yl]acetate is sourced from PubChem (CID 66955120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).