3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid

C15H28N2O2 — CID 117239593

IUPAC3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid
SMILESCN1CCC(C(CN2CCCCCC2)C(=O)O)CC1
InChIInChI=1S/C15H28N2O2/c1-16-10-6-13(7-11-16)14(15(18)19)12-17-8-4-2-3-5-9-17/h13-14H,2-12H2,1H3,(H,18,19)
InChIKeyLHYQZCSDKNDITL-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.90
Rot. Bonds4

About 3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid

3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid (PubChem CID 117239593) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid
PubChem CID117239593
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid
SMILESCN1CCC(C(CN2CCCCCC2)C(=O)O)CC1
InChIInChI=1S/C15H28N2O2/c1-16-10-6-13(7-11-16)14(15(18)19)12-17-8-4-2-3-5-9-17/h13-14H,2-12H2,1H3,(H,18,19)
InChIKeyLHYQZCSDKNDITL-UHFFFAOYSA-N
XLogP1.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-3-pyrrolidin-1-ylpropanoic acid
CID 117245478
3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid
CID 117239592
3-(azepan-1-yl)-2-(thiolan-3-yl)propanoic acid
CID 117238165
3-piperidin-1-yl-2-pyrrolidin-3-ylpropanoic acid
CID 117238153
2-(1-methylpiperidin-4-yl)hexanoic acid
CID 174928941
2-(azepan-1-yl)-1-(1-methylpiperidin-4-yl)ethanamine
CID 117238621
methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate
CID 117239589
N-[1-(1-methylpiperidin-4-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 54952865
2-cycloheptylbutanoic acid
CID 79007061
(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 23540154
CID 173256646
CID 173256646
(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 23540153

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid?
The IUPAC name of 3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid (CID 117239593) is 3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid is CN1CCC(C(CN2CCCCCC2)C(=O)O)CC1.
What is the InChIKey of 3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid?
The InChIKey is LHYQZCSDKNDITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-16-10-6-13(7-11-16)14(15(18)19)12-17-8-4-2-3-5-9-17/h13-14H,2-12H2,1H3,(H,18,19).
What are the key properties of 3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid?
3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid has a molecular weight of 268.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2-(1-methylpiperidin-4-yl)propanoic acid is sourced from PubChem (CID 117239593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).