3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid

C12H23NO4 — CID 162750206

IUPAC3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid
SMILESCC(C)N1CCOCC(COCCC(=O)O)C1
InChIInChI=1S/C12H23NO4/c1-10(2)13-4-6-17-9-11(7-13)8-16-5-3-12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyDKLOBOKWZIUYDK-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.83
Rot. Bonds6

About 3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid

3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid (PubChem CID 162750206) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid
PubChem CID162750206
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid
SMILESCC(C)N1CCOCC(COCCC(=O)O)C1
InChIInChI=1S/C12H23NO4/c1-10(2)13-4-6-17-9-11(7-13)8-16-5-3-12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyDKLOBOKWZIUYDK-UHFFFAOYSA-N
XLogP0.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methylmorpholin-3-yl)methoxy]propanoic acid
CID 83819579
2-[[(3S)-1-propan-2-ylpiperidin-3-yl]methoxy]acetic acid
CID 162750163
(6R)-6-cyclopropyl-4-propan-2-yl-1,4-oxazepane
CID 176594342
3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 174164505
3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
CID 170196684
2-methyl-3-(oxolan-3-ylmethoxy)propanoic acid
CID 114995904
4-[(4-propan-2-ylmorpholin-2-yl)methylamino]butanoic acid
CID 64534544
3-[4-(2-methoxyethyl)morpholin-3-yl]propanoic acid
CID 117009385
4-[(3R)-3-methylmorpholin-4-yl]-4-oxobutanoic acid
CID 93111439
4,6-dimethyl-1,4-oxazepane;ethane;(6S)-6-methyl-4-propan-2-yl-1,4-oxazepane
CID 177186980
3-[(1-prop-2-enoxycarbonylazetidin-3-yl)methoxy]propanoic acid
CID 167720835
3-[(1-methylpyrrolidin-2-yl)methoxy]propanoic acid
CID 83817688

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid?
The IUPAC name of 3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid (CID 162750206) is 3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid.
What is the SMILES notation for 3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid?
The canonical SMILES for 3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid is CC(C)N1CCOCC(COCCC(=O)O)C1.
What is the InChIKey of 3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid?
The InChIKey is DKLOBOKWZIUYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-10(2)13-4-6-17-9-11(7-13)8-16-5-3-12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid?
3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-yl-1,4-oxazepan-6-yl)methoxy]propanoic acid is sourced from PubChem (CID 162750206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).