oxan-4-yl 4-(propan-2-ylamino)butanoate

C12H23NO3 — CID 61286955

IUPACoxan-4-yl 4-(propan-2-ylamino)butanoate
SMILESCC(C)NCCCC(=O)OC1CCOCC1
InChIInChI=1S/C12H23NO3/c1-10(2)13-7-3-4-12(14)16-11-5-8-15-9-6-11/h10-11,13H,3-9H2,1-2H3
InChIKeyBIXIOZNVLHXNOC-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.49
Rot. Bonds6

About oxan-4-yl 4-(propan-2-ylamino)butanoate

oxan-4-yl 4-(propan-2-ylamino)butanoate (PubChem CID 61286955) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is oxan-4-yl 4-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameoxan-4-yl 4-(propan-2-ylamino)butanoate
PubChem CID61286955
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameoxan-4-yl 4-(propan-2-ylamino)butanoate
SMILESCC(C)NCCCC(=O)OC1CCOCC1
InChIInChI=1S/C12H23NO3/c1-10(2)13-7-3-4-12(14)16-11-5-8-15-9-6-11/h10-11,13H,3-9H2,1-2H3
InChIKeyBIXIOZNVLHXNOC-UHFFFAOYSA-N
XLogP1.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-(propan-2-ylamino)butanoate?
The IUPAC name of oxan-4-yl 4-(propan-2-ylamino)butanoate (CID 61286955) is oxan-4-yl 4-(propan-2-ylamino)butanoate.
What is the SMILES notation for oxan-4-yl 4-(propan-2-ylamino)butanoate?
The canonical SMILES for oxan-4-yl 4-(propan-2-ylamino)butanoate is CC(C)NCCCC(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 4-(propan-2-ylamino)butanoate?
The InChIKey is BIXIOZNVLHXNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(2)13-7-3-4-12(14)16-11-5-8-15-9-6-11/h10-11,13H,3-9H2,1-2H3.
What are the key properties of oxan-4-yl 4-(propan-2-ylamino)butanoate?
oxan-4-yl 4-(propan-2-ylamino)butanoate has a molecular weight of 229.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-(propan-2-ylamino)butanoate is sourced from PubChem (CID 61286955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).