methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate

C14H20FNO3 — CID 122140212

IUPACmethyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(C(=O)[C@@H]2CC=CC[C@H]2C)C1
InChIInChI=1S/C14H20FNO3/c1-10-5-3-4-6-11(10)12(17)16-8-7-14(15,9-16)13(18)19-2/h3-4,10-11H,5-9H2,1-2H3/t10-,11-,14?/m1/s1
InChIKeyLESQGRALBRZQPG-HRQHSXBYSA-N
MW269.32 g/mol
LogP1.70
Rot. Bonds2

About methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate

methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate (PubChem CID 122140212) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate
PubChem CID122140212
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Namemethyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(C(=O)[C@@H]2CC=CC[C@H]2C)C1
InChIInChI=1S/C14H20FNO3/c1-10-5-3-4-6-11(10)12(17)16-8-7-14(15,9-16)13(18)19-2/h3-4,10-11H,5-9H2,1-2H3/t10-,11-,14?/m1/s1
InChIKeyLESQGRALBRZQPG-HRQHSXBYSA-N
XLogP1.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate (CID 122140212) is methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate is COC(=O)C1(F)CCN(C(=O)[C@@H]2CC=CC[C@H]2C)C1.
What is the InChIKey of methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate?
The InChIKey is LESQGRALBRZQPG-HRQHSXBYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-10-5-3-4-6-11(10)12(17)16-8-7-14(15,9-16)13(18)19-2/h3-4,10-11H,5-9H2,1-2H3/t10-,11-,14?/m1/s1.
What are the key properties of methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate?
methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 122140212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).