4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate

C16H27NO4 — CID 153307266

IUPAC4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCNC(=O)C1CCC2OC2C1
InChIInChI=1S/C16H27NO4/c1-3-11(2)16(19)20-9-5-4-8-17-15(18)12-6-7-13-14(10-12)21-13/h11-14H,3-10H2,1-2H3,(H,17,18)
InChIKeyZVFJVRDBUDHHDK-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.04
Rot. Bonds8

About 4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate

4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate (PubChem CID 153307266) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate.

Molecular Properties

Compound Name4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate
PubChem CID153307266
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCNC(=O)C1CCC2OC2C1
InChIInChI=1S/C16H27NO4/c1-3-11(2)16(19)20-9-5-4-8-17-15(18)12-6-7-13-14(10-12)21-13/h11-14H,3-10H2,1-2H3,(H,17,18)
InChIKeyZVFJVRDBUDHHDK-UHFFFAOYSA-N
XLogP2.04
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate?
The IUPAC name of 4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate (CID 153307266) is 4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate.
What is the SMILES notation for 4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate?
The canonical SMILES for 4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate is CCC(C)C(=O)OCCCCNC(=O)C1CCC2OC2C1.
What is the InChIKey of 4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate?
The InChIKey is ZVFJVRDBUDHHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-3-11(2)16(19)20-9-5-4-8-17-15(18)12-6-7-13-14(10-12)21-13/h11-14H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate?
4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate has a molecular weight of 297.39 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate is sourced from PubChem (CID 153307266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).