2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid

C13H25NO3 — CID 65076966

IUPAC2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid
SMILESCCC(C(=O)O)C1(O)CCCN(C(C)C)CC1
InChIInChI=1S/C13H25NO3/c1-4-11(12(15)16)13(17)6-5-8-14(9-7-13)10(2)3/h10-11,17H,4-9H2,1-3H3,(H,15,16)
InChIKeyGMXNNGMIXKOONS-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.72
Rot. Bonds4

About 2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid

2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid (PubChem CID 65076966) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid
PubChem CID65076966
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid
SMILESCCC(C(=O)O)C1(O)CCCN(C(C)C)CC1
InChIInChI=1S/C13H25NO3/c1-4-11(12(15)16)13(17)6-5-8-14(9-7-13)10(2)3/h10-11,17H,4-9H2,1-3H3,(H,15,16)
InChIKeyGMXNNGMIXKOONS-UHFFFAOYSA-N
XLogP1.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

2-[1-(dimethylcarbamoyl)-4-hydroxypiperidin-4-yl]butanoic acid
CID 83266074
4-(1-aminobutan-2-yl)-1-propan-2-ylpiperidin-4-ol
CID 79135293
2-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)acetic acid
CID 62395408
4-(butan-2-ylamino)-1-propan-2-ylazepane-4-carboxamide
CID 65076096
ethyl 2-(3-hydroxy-1-propan-2-ylpyrrolidin-3-yl)pentanoate
CID 83043694
2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate
CID 3084405
2-[4-(methylamino)-1-propan-2-ylazepan-4-yl]acetic acid
CID 65236826
2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid
CID 65076967
propan-2-one;1-propan-2-ylpyrrolidine
CID 160872903
3-ethyl-1-propan-2-ylpiperidin-3-ol
CID 121277357
2-(1-hydroxy-3-methylcyclopentyl)butanoic acid
CID 64515511
methyl 2-(4-hydroxy-1-propylpiperidin-4-yl)butanoate
CID 62394199

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid?
The IUPAC name of 2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid (CID 65076966) is 2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid.
What is the SMILES notation for 2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid?
The canonical SMILES for 2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid is CCC(C(=O)O)C1(O)CCCN(C(C)C)CC1.
What is the InChIKey of 2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid?
The InChIKey is GMXNNGMIXKOONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-11(12(15)16)13(17)6-5-8-14(9-7-13)10(2)3/h10-11,17H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid?
2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1-propan-2-ylazepan-4-yl)butanoic acid is sourced from PubChem (CID 65076966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).