ethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate

C13H21NO3 — CID 96539758

IUPACethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate
SMILESCCOC(=O)[C@@H](C)N(C)C(=O)[C@H]1CC=CCC1
InChIInChI=1S/C13H21NO3/c1-4-17-13(16)10(2)14(3)12(15)11-8-6-5-7-9-11/h5-6,10-11H,4,7-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyQUVVQYUWOXQCJI-MNOVXSKESA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds4

About ethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate

ethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate (PubChem CID 96539758) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate
PubChem CID96539758
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate
SMILESCCOC(=O)[C@@H](C)N(C)C(=O)[C@H]1CC=CCC1
InChIInChI=1S/C13H21NO3/c1-4-17-13(16)10(2)14(3)12(15)11-8-6-5-7-9-11/h5-6,10-11H,4,7-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyQUVVQYUWOXQCJI-MNOVXSKESA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
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 (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate?
The IUPAC name of ethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate (CID 96539758) is ethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate is CCOC(=O)[C@@H](C)N(C)C(=O)[C@H]1CC=CCC1.
What is the InChIKey of ethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate?
The InChIKey is QUVVQYUWOXQCJI-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-17-13(16)10(2)14(3)12(15)11-8-6-5-7-9-11/h5-6,10-11H,4,7-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of ethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate?
ethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate has a molecular weight of 239.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]-methylamino]propanoate is sourced from PubChem (CID 96539758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).