2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid

C14H27NO3 — CID 65076967

IUPAC2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid
SMILESCCCN1CCCC(O)(C(C(=O)O)C(C)C)CC1
InChIInChI=1S/C14H27NO3/c1-4-8-15-9-5-6-14(18,7-10-15)12(11(2)3)13(16)17/h11-12,18H,4-10H2,1-3H3,(H,16,17)
InChIKeyJMAKHPILNREZMA-UHFFFAOYSA-N
MW257.37 g/mol
LogP1.97
Rot. Bonds5

About 2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid

2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid (PubChem CID 65076967) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid
PubChem CID65076967
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid
SMILESCCCN1CCCC(O)(C(C(=O)O)C(C)C)CC1
InChIInChI=1S/C14H27NO3/c1-4-8-15-9-5-6-14(18,7-10-15)12(11(2)3)13(16)17/h11-12,18H,4-10H2,1-3H3,(H,16,17)
InChIKeyJMAKHPILNREZMA-UHFFFAOYSA-N
XLogP1.97
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid
CID 62398428
ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate
CID 79366738
2-(4-hydroxy-1-propylazepan-4-yl)pentanenitrile
CID 79415753
methyl 2-(4-hydroxy-1-propylpiperidin-4-yl)butanoate
CID 62394199
4-(propan-2-ylamino)-1-propylpiperidine-4-carboxylic acid
CID 43754204
ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate
CID 83042795
4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid
CID 65075965
tetrakis(carbonofluoridic acid);tetrakis(1-propylpyrrolidine)
CID 173154701
4-(azepan-1-yl)-1-propylazepane-4-carboxylic acid
CID 65077378
4-methyl-1-propylpiperidine-4-carboxylic acid
CID 23389278
ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate
CID 65076013
tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate
CID 66337460

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid (CID 65076967) is 2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid is CCCN1CCCC(O)(C(C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid?
The InChIKey is JMAKHPILNREZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-8-15-9-5-6-14(18,7-10-15)12(11(2)3)13(16)17/h11-12,18H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid?
2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid has a molecular weight of 257.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid is sourced from PubChem (CID 65076967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).