3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid

C14H26N2O2 — CID 117239592

IUPAC3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid
SMILESO=C(O)C(CN1CCCCCC1)C1CCNCC1
InChIInChI=1S/C14H26N2O2/c17-14(18)13(12-5-7-15-8-6-12)11-16-9-3-1-2-4-10-16/h12-13,15H,1-11H2,(H,17,18)
InChIKeyRKPNFOAUFNNZPV-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.56
Rot. Bonds4

About 3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid

3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid (PubChem CID 117239592) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid
PubChem CID117239592
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid
SMILESO=C(O)C(CN1CCCCCC1)C1CCNCC1
InChIInChI=1S/C14H26N2O2/c17-14(18)13(12-5-7-15-8-6-12)11-16-9-3-1-2-4-10-16/h12-13,15H,1-11H2,(H,17,18)
InChIKeyRKPNFOAUFNNZPV-UHFFFAOYSA-N
XLogP1.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-piperidin-1-yl-2-pyrrolidin-3-ylpropanoic acid
CID 117238153
2-cyclopropyl-3-pyrrolidin-1-ylpropanoic acid
CID 117245478
3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid
CID 117239593
3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid
CID 117238165
3-(methylamino)-2-piperidin-4-ylpropanoic acid
CID 117239541
3-(azocan-1-yl)-2-hydroxypropanoic acid
CID 130593606
3-(1,2-oxazolidin-5-yl)-2-piperidin-4-ylpropanoic acid
CID 70072235
1-(azepan-4-yl)-2-piperidin-1-ylethanone
CID 115007035
1-(1-cyclohexyl-2-pyrrolidin-1-ylethyl)piperazine
CID 58786685
methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate
CID 117239589
2-hydroxy-2-piperidin-4-ylacetic acid
CID 50990582
1-piperazin-1-yl-2-piperidin-4-ylbutan-1-one
CID 70596014

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid?
The IUPAC name of 3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid (CID 117239592) is 3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid is O=C(O)C(CN1CCCCCC1)C1CCNCC1.
What is the InChIKey of 3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid?
The InChIKey is RKPNFOAUFNNZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c17-14(18)13(12-5-7-15-8-6-12)11-16-9-3-1-2-4-10-16/h12-13,15H,1-11H2,(H,17,18).
What are the key properties of 3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid?
3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid has a molecular weight of 254.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid is sourced from PubChem (CID 117239592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).