1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid

C16H19NO3S — CID 4297332

IUPAC1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccco2)N2CCCC2C(=O)O)s1
InChIInChI=1S/C16H19NO3S/c1-2-11-7-8-14(21-11)15(13-6-4-10-20-13)17-9-3-5-12(17)16(18)19/h4,6-8,10,12,15H,2-3,5,9H2,1H3,(H,18,19)
InChIKeyDVKAEKQFWMXYCM-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.54
Rot. Bonds5

About 1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid

1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4297332) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4297332
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccco2)N2CCCC2C(=O)O)s1
InChIInChI=1S/C16H19NO3S/c1-2-11-7-8-14(21-11)15(13-6-4-10-20-13)17-9-3-5-12(17)16(18)19/h4,6-8,10,12,15H,2-3,5,9H2,1H3,(H,18,19)
InChIKeyDVKAEKQFWMXYCM-UHFFFAOYSA-N
XLogP3.54
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4652876
1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3917885
1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4023938
1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954892
1-[(5-ethylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-2-carboxylic acid
CID 3979426
(2S)-1-[1-(furan-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838455
1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3876108
1-[furan-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4203108
1-[furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5178360
1-[furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4281079
1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4298057
1-[furan-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3506386

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 4297332) is 1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid is CCc1ccc(C(c2ccco2)N2CCCC2C(=O)O)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DVKAEKQFWMXYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-2-11-7-8-14(21-11)15(13-6-4-10-20-13)17-9-3-5-12(17)16(18)19/h4,6-8,10,12,15H,2-3,5,9H2,1H3,(H,18,19).
What are the key properties of 1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4297332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).