(3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid

C13H18FNO3 — CID 166768010

IUPAC(3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid
SMILESC=C/C(=C\C=C(/C)OC)[C@@H]1CNC[C@@]1(F)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-4-10(6-5-9(2)18-3)11-7-15-8-13(11,14)12(16)17/h4-6,11,15H,1,7-8H2,2-3H3,(H,16,17)/b9-5+,10-6+/t11-,13-/m0/s1
InChIKeyMMMAQUXZVCNKHP-ZXGCNFETSA-N
MW255.29 g/mol
LogP1.66
Rot. Bonds5

About (3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid

(3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid (PubChem CID 166768010) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid
PubChem CID166768010
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name(3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid
SMILESC=C/C(=C\C=C(/C)OC)[C@@H]1CNC[C@@]1(F)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-4-10(6-5-9(2)18-3)11-7-15-8-13(11,14)12(16)17/h4-6,11,15H,1,7-8H2,2-3H3,(H,16,17)/b9-5+,10-6+/t11-,13-/m0/s1
InChIKeyMMMAQUXZVCNKHP-ZXGCNFETSA-N
XLogP1.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 155019919
1-(4,4-dimethylpyrrolidin-3-yl)prop-2-en-1-one
CID 165464428
(2E,4E)-2-chloro-5-methoxyhexa-2,4-diene
CID 122521311
methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate
CID 163446340
3,3-difluoro-4-prop-1-en-2-ylpyrrolidine
CID 162620781
methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 96885862
methyl 3,3-dimethyl-2-oxa-7-azaspiro[4.4]nonane-9-carboxylate
CID 130997715
ethane;1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]-4-(4-propylcyclohexyl)cyclohexane;octane
CID 144736979
methyl 6-azaspiro[3.4]octane-8-carboxylate
CID 86811534
methyl (4S)-2-azaspiro[4.4]nonane-4-carboxylate
CID 129381539
methyl 4-(2-methoxyethyl)-4-methylpyrrolidine-3-carboxylate
CID 114486515
N-[(2Z,4E)-5-methoxyhexa-2,4-dien-2-yl]methanimine
CID 167253000

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid (CID 166768010) is (3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid is C=C/C(=C\C=C(/C)OC)[C@@H]1CNC[C@@]1(F)C(=O)O.
What is the InChIKey of (3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is MMMAQUXZVCNKHP-ZXGCNFETSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-4-10(6-5-9(2)18-3)11-7-15-8-13(11,14)12(16)17/h4-6,11,15H,1,7-8H2,2-3H3,(H,16,17)/b9-5+,10-6+/t11-,13-/m0/s1.
What are the key properties of (3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid?
(3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-fluoro-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166768010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).