1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C17H17ClFNO3S — CID 3880859

IUPAC1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(Cl)s2)N2CCCC2C(=O)O)cc1F
InChIInChI=1S/C17H17ClFNO3S/c1-23-13-5-4-10(9-11(13)19)16(14-6-7-15(18)24-14)20-8-2-3-12(20)17(21)22/h4-7,9,12,16H,2-3,8H2,1H3,(H,21,22)
InChIKeyDFHLGQAKJAVBCN-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.19
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3880859) has the molecular formula C17H17ClFNO3S and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3880859
Molecular FormulaC17H17ClFNO3S
Molecular Weight369.85 g/mol
Exact Mass369.06
IUPAC Name1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(Cl)s2)N2CCCC2C(=O)O)cc1F
InChIInChI=1S/C17H17ClFNO3S/c1-23-13-5-4-10(9-11(13)19)16(14-6-7-15(18)24-14)20-8-2-3-12(20)17(21)22/h4-7,9,12,16H,2-3,8H2,1H3,(H,21,22)
InChIKeyDFHLGQAKJAVBCN-UHFFFAOYSA-N
XLogP4.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081
1-[(3-fluoro-4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 4202858
(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838452
1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4298057
1-[(5-chlorothiophen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3924758
1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4005342
1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4679089
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3928362
1-[1-(5-chlorothiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056478
1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4260920
1-[(3,4-diethoxyphenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954888
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4653213

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3880859) is 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(c2ccc(Cl)s2)N2CCCC2C(=O)O)cc1F.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DFHLGQAKJAVBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO3S/c1-23-13-5-4-10(9-11(13)19)16(14-6-7-15(18)24-14)20-8-2-3-12(20)17(21)22/h4-7,9,12,16H,2-3,8H2,1H3,(H,21,22).
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 369.85 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3880859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).