(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid

C19H22FN3O4 — CID 56738224

IUPAC(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(CN(C)C(=O)[C@H]2C[C@@H](C(=O)O)N(C)[C@H]2c2ccccc2F)no1
InChIInChI=1S/C19H22FN3O4/c1-11-8-12(21-27-11)10-22(2)18(24)14-9-16(19(25)26)23(3)17(14)13-6-4-5-7-15(13)20/h4-8,14,16-17H,9-10H2,1-3H3,(H,25,26)/t14-,16-,17-/m0/s1
InChIKeyFFOHNNFGZZYATP-XIRDDKMYSA-N
MW375.40 g/mol
LogP2.23
Rot. Bonds5

About (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 56738224) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID56738224
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(CN(C)C(=O)[C@H]2C[C@@H](C(=O)O)N(C)[C@H]2c2ccccc2F)no1
InChIInChI=1S/C19H22FN3O4/c1-11-8-12(21-27-11)10-22(2)18(24)14-9-16(19(25)26)23(3)17(14)13-6-4-5-7-15(13)20/h4-8,14,16-17H,9-10H2,1-3H3,(H,25,26)/t14-,16-,17-/m0/s1
InChIKeyFFOHNNFGZZYATP-XIRDDKMYSA-N
XLogP2.23
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 56738224) is (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid is Cc1cc(CN(C)C(=O)[C@H]2C[C@@H](C(=O)O)N(C)[C@H]2c2ccccc2F)no1.
What is the InChIKey of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FFOHNNFGZZYATP-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-11-8-12(21-27-11)10-22(2)18(24)14-9-16(19(25)26)23(3)17(14)13-6-4-5-7-15(13)20/h4-8,14,16-17H,9-10H2,1-3H3,(H,25,26)/t14-,16-,17-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 375.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56738224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).