(2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C16H21FN2O3 — CID 124689630

IUPAC(2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](c1ccc(F)cc1)N(C)C(=O)CN1CCC[C@@H]1C(=O)O
InChIInChI=1S/C16H21FN2O3/c1-11(12-5-7-13(17)8-6-12)18(2)15(20)10-19-9-3-4-14(19)16(21)22/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,21,22)/t11-,14-/m1/s1
InChIKeyVXLLSPGEQLXZOL-BXUZGUMPSA-N
MW308.35 g/mol
LogP1.89
Rot. Bonds5

About (2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 124689630) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID124689630
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](c1ccc(F)cc1)N(C)C(=O)CN1CCC[C@@H]1C(=O)O
InChIInChI=1S/C16H21FN2O3/c1-11(12-5-7-13(17)8-6-12)18(2)15(20)10-19-9-3-4-14(19)16(21)22/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,21,22)/t11-,14-/m1/s1
InChIKeyVXLLSPGEQLXZOL-BXUZGUMPSA-N
XLogP1.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689638
1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903870
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-N-methylacetamide
CID 95268917
1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903869
1-[2-(4-fluorophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 122036591
1-[2-chloro-2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 82214513
(2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914065
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 134041775
2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 62839206
(3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953949
1-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909049
1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119906682

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 124689630) is (2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is C[C@H](c1ccc(F)cc1)N(C)C(=O)CN1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VXLLSPGEQLXZOL-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-11(12-5-7-13(17)8-6-12)18(2)15(20)10-19-9-3-4-14(19)16(21)22/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,21,22)/t11-,14-/m1/s1.
What are the key properties of (2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 308.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124689630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).