(E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid

C18H26N2O3 — CID 97193866

IUPAC(E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid
SMILESCCC/C=C/[C@@H](C(=O)O)N1CCC(OCc2ccccn2)CC1
InChIInChI=1S/C18H26N2O3/c1-2-3-4-8-17(18(21)22)20-12-9-16(10-13-20)23-14-15-7-5-6-11-19-15/h4-8,11,16-17H,2-3,9-10,12-14H2,1H3,(H,21,22)/b8-4+/t17-/m0/s1
InChIKeySDVWRVOHGPRIMO-AUNFYEFLSA-N
MW318.42 g/mol
LogP2.87
Rot. Bonds8

About (E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid

(E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid (PubChem CID 97193866) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid
PubChem CID97193866
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid
SMILESCCC/C=C/[C@@H](C(=O)O)N1CCC(OCc2ccccn2)CC1
InChIInChI=1S/C18H26N2O3/c1-2-3-4-8-17(18(21)22)20-12-9-16(10-13-20)23-14-15-7-5-6-11-19-15/h4-8,11,16-17H,2-3,9-10,12-14H2,1H3,(H,21,22)/b8-4+/t17-/m0/s1
InChIKeySDVWRVOHGPRIMO-AUNFYEFLSA-N
XLogP2.87
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]pyridine
CID 134434529
(E,2R)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)hept-3-enoic acid
CID 97207949
4-[1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-2-yl]morpholine
CID 135119659
2-[(3-ethylcyclobutyl)oxymethyl]pyridine
CID 170582773
1-ethyl-5-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]piperidin-2-one
CID 72865091
5,6-dimethyl-3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70752110
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 118775788
[3-[(2S)-butan-2-yl]-1,2-oxazol-5-yl]-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone
CID 96542510
[3-[(2S)-butan-2-yl]-1,2-oxazol-5-yl]-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone
CID 96542508
5-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-6-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazine
CID 42101463
N-[(1S)-1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
CID 126452378
1-[2-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]ethanone
CID 91766002

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid?
The IUPAC name of (E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid (CID 97193866) is (E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid.
What is the SMILES notation for (E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid?
The canonical SMILES for (E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid is CCC/C=C/[C@@H](C(=O)O)N1CCC(OCc2ccccn2)CC1.
What is the InChIKey of (E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid?
The InChIKey is SDVWRVOHGPRIMO-AUNFYEFLSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-3-4-8-17(18(21)22)20-12-9-16(10-13-20)23-14-15-7-5-6-11-19-15/h4-8,11,16-17H,2-3,9-10,12-14H2,1H3,(H,21,22)/b8-4+/t17-/m0/s1.
What are the key properties of (E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid?
(E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid has a molecular weight of 318.42 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]hept-3-enoic acid is sourced from PubChem (CID 97193866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).