methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate

C15H15ClFNO3 — CID 166417487

IUPACmethyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate
SMILESC=C(F)C(=O)N1C[C@@H](C(=O)OC)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H15ClFNO3/c1-9(17)14(19)18-7-12(13(8-18)15(20)21-2)10-3-5-11(16)6-4-10/h3-6,12-13H,1,7-8H2,2H3/t12-,13+/m0/s1
InChIKeyZUGFMIPUUXQVOA-QWHCGFSZSA-N
MW311.74 g/mol
LogP2.54
Rot. Bonds3

About methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate

methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate (PubChem CID 166417487) has the molecular formula C15H15ClFNO3 and a molecular weight of 311.74 g/mol. Its IUPAC name is methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate
PubChem CID166417487
Molecular FormulaC15H15ClFNO3
Molecular Weight311.74 g/mol
Exact Mass311.07
IUPAC Namemethyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate
SMILESC=C(F)C(=O)N1C[C@@H](C(=O)OC)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H15ClFNO3/c1-9(17)14(19)18-7-12(13(8-18)15(20)21-2)10-3-5-11(16)6-4-10/h3-6,12-13H,1,7-8H2,2H3/t12-,13+/m0/s1
InChIKeyZUGFMIPUUXQVOA-QWHCGFSZSA-N
XLogP2.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 68633022
methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate
CID 16674222
methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate
CID 11100300
methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate
CID 171633291
methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate
CID 59878462
methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate
CID 165395770
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate (CID 166417487) is methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate is C=C(F)C(=O)N1C[C@@H](C(=O)OC)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate?
The InChIKey is ZUGFMIPUUXQVOA-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H15ClFNO3/c1-9(17)14(19)18-7-12(13(8-18)15(20)21-2)10-3-5-11(16)6-4-10/h3-6,12-13H,1,7-8H2,2H3/t12-,13+/m0/s1.
What are the key properties of methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate has a molecular weight of 311.74 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 166417487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).