methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate

C13H17FN2O3S — CID 95968960

IUPACmethyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(C(=O)NCc2ccc(C)s2)C1
InChIInChI=1S/C13H17FN2O3S/c1-9-3-4-10(20-9)7-15-12(18)16-6-5-13(14,8-16)11(17)19-2/h3-4H,5-8H2,1-2H3,(H,15,18)/t13-/m0/s1
InChIKeyDKZLNANRALAJPM-ZDUSSCGKSA-N
MW300.35 g/mol
LogP1.85
Rot. Bonds3

About methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate

methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate (PubChem CID 95968960) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
PubChem CID95968960
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Namemethyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(C(=O)NCc2ccc(C)s2)C1
InChIInChI=1S/C13H17FN2O3S/c1-9-3-4-10(20-9)7-15-12(18)16-6-5-13(14,8-16)11(17)19-2/h3-4H,5-8H2,1-2H3,(H,15,18)/t13-/m0/s1
InChIKeyDKZLNANRALAJPM-ZDUSSCGKSA-N
XLogP1.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Thiophen-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710523
Methyl 3-fluoro-1-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylate
CID 71866410
Methyl 3-fluoro-1-(2-thiophen-2-ylpropylcarbamoyl)pyrrolidine-3-carboxylate
CID 71866411
Methyl 3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 71866436
Methyl 3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 71866451
Methyl 3-fluoro-1-[(2-methyl-3-thiophen-2-ylpropyl)carbamoyl]pyrrolidine-3-carboxylate
CID 71983558
methyl (3R)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 95968959
methyl (3R)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate
CID 96566579
methyl (3R)-3-fluoro-1-[[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate
CID 96566580
methyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate
CID 96566581
methyl (3S)-3-fluoro-1-[[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate
CID 96566582
methyl (3R)-3-fluoro-1-[[(2S)-2-methyl-3-thiophen-2-ylpropyl]carbamoyl]pyrrolidine-3-carboxylate
CID 96566595

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate (CID 95968960) is methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate is COC(=O)[C@]1(F)CCN(C(=O)NCc2ccc(C)s2)C1.
What is the InChIKey of methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is DKZLNANRALAJPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-9-3-4-10(20-9)7-15-12(18)16-6-5-13(14,8-16)11(17)19-2/h3-4H,5-8H2,1-2H3,(H,15,18)/t13-/m0/s1.
What are the key properties of methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate?
methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 95968960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).