2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid

C13H25NO3 — CID 114994067

IUPAC2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid
SMILESCCCC(CCC)(C(=O)O)N1CCCOCC1
InChIInChI=1S/C13H25NO3/c1-3-6-13(7-4-2,12(15)16)14-8-5-10-17-11-9-14/h3-11H2,1-2H3,(H,15,16)
InChIKeyFCIBDQAJUDEQNA-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds6

About 2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid

2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid (PubChem CID 114994067) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid.

Molecular Properties

Compound Name2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid
PubChem CID114994067
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid
SMILESCCCC(CCC)(C(=O)O)N1CCCOCC1
InChIInChI=1S/C13H25NO3/c1-3-6-13(7-4-2,12(15)16)14-8-5-10-17-11-9-14/h3-11H2,1-2H3,(H,15,16)
InChIKeyFCIBDQAJUDEQNA-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid?
The IUPAC name of 2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid (CID 114994067) is 2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid.
What is the SMILES notation for 2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid?
The canonical SMILES for 2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid is CCCC(CCC)(C(=O)O)N1CCCOCC1.
What is the InChIKey of 2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid?
The InChIKey is FCIBDQAJUDEQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-6-13(7-4-2,12(15)16)14-8-5-10-17-11-9-14/h3-11H2,1-2H3,(H,15,16).
What are the key properties of 2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid?
2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid is sourced from PubChem (CID 114994067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).