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

C14H20FNO3 — CID 125142880

IUPACmethyl (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(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-GYSYKLTISA-N
MW269.32 g/mol
LogP1.70
Rot. Bonds2

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

methyl (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate (PubChem CID 125142880) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate
PubChem CID125142880
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Namemethyl (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(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-GYSYKLTISA-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 (3S)-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

Related Compounds

methyl (3S,4R)-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-ethylpyrrolidine-3-carboxylate
CID 68311908
(6-Methylcyclohex-3-en-1-yl)methyl 5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
CID 60437702
Cyclohex-3-en-1-ylmethyl 5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
CID 60438193
1-(Cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709420
[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
CID 95611515
[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
CID 95611517
[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
CID 100890753
[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
CID 100890754
1-(Cyclohex-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258052
1-(2-Cyclopent-2-en-1-ylacetyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258054
(3S,4S)-1-(2-cyclopent-2-en-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121900044
(3S,4S)-1-(cyclohex-3-ene-1-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121900107

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate (CID 125142880) is methyl (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate is COC(=O)[C@]1(F)CCN(C(=O)[C@@H]2CC=CC[C@H]2C)C1.
What is the InChIKey of methyl (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate?
The InChIKey is LESQGRALBRZQPG-GYSYKLTISA-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 (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate?
methyl (3S)-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 (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 125142880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).