(2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid

C16H21FN2O4 — CID 56746646

IUPAC(2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1[C@H](C(=O)O)C[C@H](C(=O)NCCCO)[C@@H]1c1ccccc1F
InChIInChI=1S/C16H21FN2O4/c1-19-13(16(22)23)9-11(15(21)18-7-4-8-20)14(19)10-5-2-3-6-12(10)17/h2-3,5-6,11,13-14,20H,4,7-9H2,1H3,(H,18,21)(H,22,23)/t11-,13-,14-/m0/s1
InChIKeyPUOVVHKXQITYKE-UBHSHLNASA-N
MW324.35 g/mol
LogP0.77
Rot. Bonds6

About (2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56746646) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is (2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56746646
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name(2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1[C@H](C(=O)O)C[C@H](C(=O)NCCCO)[C@@H]1c1ccccc1F
InChIInChI=1S/C16H21FN2O4/c1-19-13(16(22)23)9-11(15(21)18-7-4-8-20)14(19)10-5-2-3-6-12(10)17/h2-3,5-6,11,13-14,20H,4,7-9H2,1H3,(H,18,21)(H,22,23)/t11-,13-,14-/m0/s1
InChIKeyPUOVVHKXQITYKE-UBHSHLNASA-N
XLogP0.77
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56746646) is (2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid is CN1[C@H](C(=O)O)C[C@H](C(=O)NCCCO)[C@@H]1c1ccccc1F.
What is the InChIKey of (2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PUOVVHKXQITYKE-UBHSHLNASA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-19-13(16(22)23)9-11(15(21)18-7-4-8-20)14(19)10-5-2-3-6-12(10)17/h2-3,5-6,11,13-14,20H,4,7-9H2,1H3,(H,18,21)(H,22,23)/t11-,13-,14-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 324.35 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxypropylcarbamoyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56746646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).