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

C15H21FN2O3S — CID 96566581

IUPACmethyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(C(=O)N[C@H](C)Cc2ccc(C)s2)C1
InChIInChI=1S/C15H21FN2O3S/c1-10(8-12-5-4-11(2)22-12)17-14(20)18-7-6-15(16,9-18)13(19)21-3/h4-5,10H,6-9H2,1-3H3,(H,17,20)/t10-,15+/m1/s1
InChIKeyQHAUOSGBTPTCDW-BMIGLBTASA-N
MW328.41 g/mol
LogP2.28
Rot. Bonds4

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

methyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate (PubChem CID 96566581) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate
PubChem CID96566581
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Namemethyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(C(=O)N[C@H](C)Cc2ccc(C)s2)C1
InChIInChI=1S/C15H21FN2O3S/c1-10(8-12-5-4-11(2)22-12)17-14(20)18-7-6-15(16,9-18)13(19)21-3/h4-5,10H,6-9H2,1-3H3,(H,17,20)/t10-,15+/m1/s1
InChIKeyQHAUOSGBTPTCDW-BMIGLBTASA-N
XLogP2.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate (CID 96566581) is methyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate is COC(=O)[C@]1(F)CCN(C(=O)N[C@H](C)Cc2ccc(C)s2)C1.
What is the InChIKey of methyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is QHAUOSGBTPTCDW-BMIGLBTASA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-10(8-12-5-4-11(2)22-12)17-14(20)18-7-6-15(16,9-18)13(19)21-3/h4-5,10H,6-9H2,1-3H3,(H,17,20)/t10-,15+/m1/s1.
What are the key properties of methyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate?
methyl (3S)-3-fluoro-1-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.28, 4 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-[[(2R)-1-(5-methylthiophen-2-yl)propan-2-yl]carbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 96566581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).