(2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

C19H28FN3O3 — CID 56741092

IUPAC(2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCCN(C)C)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C19H28FN3O3/c1-5-19(18(25)26)12-15(17(24)21-10-11-22(2)3)16(23(19)4)13-6-8-14(20)9-7-13/h6-9,15-16H,5,10-12H2,1-4H3,(H,21,24)(H,25,26)/t15-,16-,19-/m0/s1
InChIKeyBGTDMYHWDQMEAY-BXWFABGCSA-N
MW365.45 g/mol
LogP1.73
Rot. Bonds7

About (2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56741092) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is (2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56741092
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name(2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCCN(C)C)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C19H28FN3O3/c1-5-19(18(25)26)12-15(17(24)21-10-11-22(2)3)16(23(19)4)13-6-8-14(20)9-7-13/h6-9,15-16H,5,10-12H2,1-4H3,(H,21,24)(H,25,26)/t15-,16-,19-/m0/s1
InChIKeyBGTDMYHWDQMEAY-BXWFABGCSA-N
XLogP1.73
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56741092) is (2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)NCCN(C)C)[C@H](c2ccc(F)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is BGTDMYHWDQMEAY-BXWFABGCSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-5-19(18(25)26)12-15(17(24)21-10-11-22(2)3)16(23(19)4)13-6-8-14(20)9-7-13/h6-9,15-16H,5,10-12H2,1-4H3,(H,21,24)(H,25,26)/t15-,16-,19-/m0/s1.
What are the key properties of (2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-[2-(dimethylamino)ethylcarbamoyl]-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56741092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).