(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid

C19H23FN4O3 — CID 56743546

IUPAC(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCc2ncc[nH]2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C19H23FN4O3/c1-3-19(18(26)27)10-14(17(25)23-11-15-21-8-9-22-15)16(24(19)2)12-4-6-13(20)7-5-12/h4-9,14,16H,3,10-11H2,1-2H3,(H,21,22)(H,23,25)(H,26,27)/t14-,16-,19-/m0/s1
InChIKeyYXFAMZOQQYDDCT-QOKNQOGYSA-N
MW374.42 g/mol
LogP2.09
Rot. Bonds6

About (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56743546) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56743546
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCc2ncc[nH]2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C19H23FN4O3/c1-3-19(18(26)27)10-14(17(25)23-11-15-21-8-9-22-15)16(24(19)2)12-4-6-13(20)7-5-12/h4-9,14,16H,3,10-11H2,1-2H3,(H,21,22)(H,23,25)(H,26,27)/t14-,16-,19-/m0/s1
InChIKeyYXFAMZOQQYDDCT-QOKNQOGYSA-N
XLogP2.09
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56743546) is (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)NCc2ncc[nH]2)[C@H](c2ccc(F)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is YXFAMZOQQYDDCT-QOKNQOGYSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-3-19(18(26)27)10-14(17(25)23-11-15-21-8-9-22-15)16(24(19)2)12-4-6-13(20)7-5-12/h4-9,14,16H,3,10-11H2,1-2H3,(H,21,22)(H,23,25)(H,26,27)/t14-,16-,19-/m0/s1.
What are the key properties of (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 374.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(1H-imidazol-2-ylmethylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56743546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).