(2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

C18H23FN2O3 — CID 56758591

IUPAC(2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NC2CC2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C18H23FN2O3/c1-3-18(17(23)24)10-14(16(22)20-13-8-9-13)15(21(18)2)11-4-6-12(19)7-5-11/h4-7,13-15H,3,8-10H2,1-2H3,(H,20,22)(H,23,24)/t14-,15-,18-/m0/s1
InChIKeyLJMFEQWFOXFIKB-MPGHIAIKSA-N
MW334.39 g/mol
LogP2.33
Rot. Bonds5

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

(2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56758591) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56758591
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name(2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NC2CC2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C18H23FN2O3/c1-3-18(17(23)24)10-14(16(22)20-13-8-9-13)15(21(18)2)11-4-6-12(19)7-5-11/h4-7,13-15H,3,8-10H2,1-2H3,(H,20,22)(H,23,24)/t14-,15-,18-/m0/s1
InChIKeyLJMFEQWFOXFIKB-MPGHIAIKSA-N
XLogP2.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56758591) is (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)NC2CC2)[C@H](c2ccc(F)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is LJMFEQWFOXFIKB-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-3-18(17(23)24)10-14(16(22)20-13-8-9-13)15(21(18)2)11-4-6-12(19)7-5-11/h4-7,13-15H,3,8-10H2,1-2H3,(H,20,22)(H,23,24)/t14-,15-,18-/m0/s1.
What are the key properties of (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 334.39 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56758591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).