methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate

C12H21NO2 — CID 10943778

IUPACmethyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C=C[C@@H](N(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-13(2)11-7-4-10(5-8-11)6-9-12(14)15-3/h4,7,10-11H,5-6,8-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyLZNZEDWWYOXDIZ-GHMZBOCLSA-N
MW211.30 g/mol
LogP1.84
Rot. Bonds4

About methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate

methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate (PubChem CID 10943778) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate
PubChem CID10943778
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C=C[C@@H](N(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-13(2)11-7-4-10(5-8-11)6-9-12(14)15-3/h4,7,10-11H,5-6,8-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyLZNZEDWWYOXDIZ-GHMZBOCLSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.84
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 methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate?
The IUPAC name of methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate (CID 10943778) is methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate is COC(=O)CC[C@@H]1C=C[C@@H](N(C)C)CC1.
What is the InChIKey of methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate?
The InChIKey is LZNZEDWWYOXDIZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H21NO2/c1-13(2)11-7-4-10(5-8-11)6-9-12(14)15-3/h4,7,10-11H,5-6,8-9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate?
methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate has a molecular weight of 211.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,4S)-4-(dimethylamino)cyclohex-2-en-1-yl]propanoate is sourced from PubChem (CID 10943778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).