3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid

C13H25NO3 — CID 82771064

IUPAC3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid
SMILESCCCC1CCCN(CC(O)CC(=O)O)CC1
InChIInChI=1S/C13H25NO3/c1-2-4-11-5-3-7-14(8-6-11)10-12(15)9-13(16)17/h11-12,15H,2-10H2,1H3,(H,16,17)
InChIKeyXXBLUQVNWVKWEW-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.72
Rot. Bonds6

About 3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid

3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid (PubChem CID 82771064) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid
PubChem CID82771064
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid
SMILESCCCC1CCCN(CC(O)CC(=O)O)CC1
InChIInChI=1S/C13H25NO3/c1-2-4-11-5-3-7-14(8-6-11)10-12(15)9-13(16)17/h11-12,15H,2-10H2,1H3,(H,16,17)
InChIKeyXXBLUQVNWVKWEW-UHFFFAOYSA-N
XLogP1.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-propan-2-yloxy-3-(4-propylazepan-1-yl)propan-2-ol
CID 62077210
4-(azepan-1-yl)-3-hydroxybutanoic acid
CID 82774888
1-amino-3-(4-propylpiperidin-1-yl)propan-2-ol
CID 62200170
3,3-dimethyl-1-(4-propylpiperidin-1-yl)butan-2-ol
CID 62205780
3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid
CID 64895189
1-(tert-butylamino)-3-(4-propylpiperidin-1-yl)propan-2-ol
CID 113317564
1-amino-4-(4-propylazepan-1-yl)butan-2-ol
CID 64821373
1-cyclopentyl-2-(4-propylpiperidin-1-yl)ethanol
CID 104752787
1,1,1-trifluoro-3-(4-propylpiperidin-1-yl)propan-2-ol
CID 63902467
2-[1-(3-cyclopentyl-2-hydroxypropyl)piperidin-4-yl]acetic acid
CID 103159436
1-(cyclohexylmethyl)-4-propylazepane
CID 70936958
cyclopropyl-(4-propylazepan-1-yl)methanone
CID 49008153

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid?
The IUPAC name of 3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid (CID 82771064) is 3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid is CCCC1CCCN(CC(O)CC(=O)O)CC1.
What is the InChIKey of 3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid?
The InChIKey is XXBLUQVNWVKWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-2-4-11-5-3-7-14(8-6-11)10-12(15)9-13(16)17/h11-12,15H,2-10H2,1H3,(H,16,17).
What are the key properties of 3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid?
3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-propylazepan-1-yl)butanoic acid is sourced from PubChem (CID 82771064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).