ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate

C18H22N2O4 — CID 94014547

IUPACethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2)C1
InChIInChI=1S/C18H22N2O4/c1-3-23-18(22)15-5-4-10-20(12-15)17(21)13(2)24-16-8-6-14(11-19)7-9-16/h6-9,13,15H,3-5,10,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyBJPHTYARZAKEJM-DZGCQCFKSA-N
MW330.38 g/mol
LogP2.13
Rot. Bonds5

About ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate

ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate (PubChem CID 94014547) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
PubChem CID94014547
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2)C1
InChIInChI=1S/C18H22N2O4/c1-3-23-18(22)15-5-4-10-20(12-15)17(21)13(2)24-16-8-6-14(11-19)7-9-16/h6-9,13,15H,3-5,10,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyBJPHTYARZAKEJM-DZGCQCFKSA-N
XLogP2.13
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-(4-cyanophenoxy)propanoyl]piperidine-4-carboxylate
CID 47005116
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
ethyl (3S)-1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-3-carboxylate
CID 2338003
ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108519415
4-[(2S)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 96514389
4-[1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 71926860
ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate
CID 129488479
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
[2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984058
ethyl 1-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperidine-4-carboxylate
CID 925118
ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate
CID 86921483

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate (CID 94014547) is ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate?
The InChIKey is BJPHTYARZAKEJM-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-23-18(22)15-5-4-10-20(12-15)17(21)13(2)24-16-8-6-14(11-19)7-9-16/h6-9,13,15H,3-5,10,12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 94014547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).