methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate

C16H25NO4 — CID 78964033

IUPACmethyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)C(=O)C1CC=CCC1
InChIInChI=1S/C16H25NO4/c1-20-15(18)9-10-17(12-14-8-5-11-21-14)16(19)13-6-3-2-4-7-13/h2-3,13-14H,4-12H2,1H3
InChIKeyGPEFSWHLQRDZTH-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.91
Rot. Bonds6

About methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate

methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate (PubChem CID 78964033) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate
PubChem CID78964033
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)C(=O)C1CC=CCC1
InChIInChI=1S/C16H25NO4/c1-20-15(18)9-10-17(12-14-8-5-11-21-14)16(19)13-6-3-2-4-7-13/h2-3,13-14H,4-12H2,1H3
InChIKeyGPEFSWHLQRDZTH-UHFFFAOYSA-N
XLogP1.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate?
The IUPAC name of methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate (CID 78964033) is methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate?
The canonical SMILES for methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate is COC(=O)CCN(CC1CCCO1)C(=O)C1CC=CCC1.
What is the InChIKey of methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate?
The InChIKey is GPEFSWHLQRDZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-20-15(18)9-10-17(12-14-8-5-11-21-14)16(19)13-6-3-2-4-7-13/h2-3,13-14H,4-12H2,1H3.
What are the key properties of methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate?
methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate has a molecular weight of 295.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 78964033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).