methyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate

C11H11ClFNO3S — CID 71866596

IUPACmethyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(C(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C11H11ClFNO3S/c1-17-10(16)11(13)4-5-14(6-11)9(15)7-2-3-8(12)18-7/h2-3H,4-6H2,1H3
InChIKeyNLTRCNZPPUMLME-UHFFFAOYSA-N
MW291.73 g/mol
LogP2.13
Rot. Bonds2

About methyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate

methyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate (PubChem CID 71866596) has the molecular formula C11H11ClFNO3S and a molecular weight of 291.73 g/mol. Its IUPAC name is methyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate
PubChem CID71866596
Molecular FormulaC11H11ClFNO3S
Molecular Weight291.73 g/mol
Exact Mass291.01
IUPAC Namemethyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(C(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C11H11ClFNO3S/c1-17-10(16)11(13)4-5-14(6-11)9(15)7-2-3-8(12)18-7/h2-3H,4-6H2,1H3
InChIKeyNLTRCNZPPUMLME-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-Chlorothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 1247382
((3R*,4R*)-1-[(5-chloro-2-thienyl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}-3-pyrrolidinyl)methanol
CID 72847719
5-chloro-N-methyl-N-(oxolan-3-ylmethyl)thiophene-2-carboxamide
CID 110875873
5-Chloro-N-methyl-N-[(oxan-4-YL)methyl]thiophene-2-carboxamide
CID 91915002
3-[(5-Chloro-thiophene-2-carbonyl)-amino]-2,2-difluoro-propionic acid ethyl ester
CID 69510780
1-(5-Chlorothiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 56795069
1-(5-Chlorothiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708524
Methyl 3-fluoro-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 71866597
1-(3-Chlorothiophene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 80643979
(5-chlorothiophen-2-yl)-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 95635662
(5-chlorothiophen-2-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 95635663
3-Fluoro-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731719

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate (CID 71866596) is methyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate is COC(=O)C1(F)CCN(C(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of methyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate?
The InChIKey is NLTRCNZPPUMLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO3S/c1-17-10(16)11(13)4-5-14(6-11)9(15)7-2-3-8(12)18-7/h2-3H,4-6H2,1H3.
What are the key properties of methyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate?
methyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate has a molecular weight of 291.73 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-chlorothiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylate is sourced from PubChem (CID 71866596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).