methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate

C12H19NO3 — CID 51873205

IUPACmethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C12H19NO3/c1-12(2,11(15)16-3)13-10(14)9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3,(H,13,14)/t9-/m1/s1
InChIKeyHBNRVZNUMDAKHL-SECBINFHSA-N
MW225.29 g/mol
LogP1.41
Rot. Bonds3

About methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate

methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate (PubChem CID 51873205) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate
PubChem CID51873205
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C12H19NO3/c1-12(2,11(15)16-3)13-10(14)9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3,(H,13,14)/t9-/m1/s1
InChIKeyHBNRVZNUMDAKHL-SECBINFHSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.41
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 methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate (CID 51873205) is methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)[C@@H]1CC=CCC1.
What is the InChIKey of methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate?
The InChIKey is HBNRVZNUMDAKHL-SECBINFHSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,11(15)16-3)13-10(14)9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3,(H,13,14)/t9-/m1/s1.
What are the key properties of methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate?
methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate has a molecular weight of 225.29 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 51873205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).