oxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate

C14H27NO3 — CID 130196329

IUPACoxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate
SMILESCCC(CC)NC(C)C(=O)OCC1CCOCC1
InChIInChI=1S/C14H27NO3/c1-4-13(5-2)15-11(3)14(16)18-10-12-6-8-17-9-7-12/h11-13,15H,4-10H2,1-3H3
InChIKeyCQHXDFMGZRWFPW-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.12
Rot. Bonds7

About oxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate

oxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate (PubChem CID 130196329) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is oxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate
PubChem CID130196329
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nameoxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate
SMILESCCC(CC)NC(C)C(=O)OCC1CCOCC1
InChIInChI=1S/C14H27NO3/c1-4-13(5-2)15-11(3)14(16)18-10-12-6-8-17-9-7-12/h11-13,15H,4-10H2,1-3H3
InChIKeyCQHXDFMGZRWFPW-UHFFFAOYSA-N
XLogP2.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate?
The IUPAC name of oxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate (CID 130196329) is oxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate.
What is the SMILES notation for oxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate?
The canonical SMILES for oxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate is CCC(CC)NC(C)C(=O)OCC1CCOCC1.
What is the InChIKey of oxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate?
The InChIKey is CQHXDFMGZRWFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-13(5-2)15-11(3)14(16)18-10-12-6-8-17-9-7-12/h11-13,15H,4-10H2,1-3H3.
What are the key properties of oxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate?
oxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate has a molecular weight of 257.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 2-(pentan-3-ylamino)propanoate is sourced from PubChem (CID 130196329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).