ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate

C17H29NO3 — CID 166985652

IUPACethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H]1CC(C)=CCC[C@@H](C(C)C)C1
InChIInChI=1S/C17H29NO3/c1-5-21-16(19)11-18-17(20)15-9-13(4)7-6-8-14(10-15)12(2)3/h7,12,14-15H,5-6,8-11H2,1-4H3,(H,18,20)/t14-,15-/m1/s1
InChIKeyRPYYUUZUMIGLKG-HUUCEWRRSA-N
MW295.42 g/mol
LogP3.07
Rot. Bonds5

About ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate

ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate (PubChem CID 166985652) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate
PubChem CID166985652
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nameethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H]1CC(C)=CCC[C@@H](C(C)C)C1
InChIInChI=1S/C17H29NO3/c1-5-21-16(19)11-18-17(20)15-9-13(4)7-6-8-14(10-15)12(2)3/h7,12,14-15H,5-6,8-11H2,1-4H3,(H,18,20)/t14-,15-/m1/s1
InChIKeyRPYYUUZUMIGLKG-HUUCEWRRSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate (CID 166985652) is ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H]1CC(C)=CCC[C@@H](C(C)C)C1.
What is the InChIKey of ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate?
The InChIKey is RPYYUUZUMIGLKG-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H29NO3/c1-5-21-16(19)11-18-17(20)15-9-13(4)7-6-8-14(10-15)12(2)3/h7,12,14-15H,5-6,8-11H2,1-4H3,(H,18,20)/t14-,15-/m1/s1.
What are the key properties of ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate?
ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate has a molecular weight of 295.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate is sourced from PubChem (CID 166985652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).