(3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

C20H19FN2O3 — CID 134411803

IUPAC(3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2ccc3c(c2)CCCO3)[C@H]1C(=O)Nc1ccccc1F
InChIInChI=1S/C20H19FN2O3/c21-15-5-1-2-6-16(15)23-20(25)18-14(11-22-19(18)24)12-7-8-17-13(10-12)4-3-9-26-17/h1-2,5-8,10,14,18H,3-4,9,11H2,(H,22,24)(H,23,25)/t14-,18-/m1/s1
InChIKeyHTAUOGJQNNQPCL-RDTXWAMCSA-N
MW354.38 g/mol
LogP2.62
Rot. Bonds3

About (3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

(3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134411803) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is (3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134411803
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name(3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2ccc3c(c2)CCCO3)[C@H]1C(=O)Nc1ccccc1F
InChIInChI=1S/C20H19FN2O3/c21-15-5-1-2-6-16(15)23-20(25)18-14(11-22-19(18)24)12-7-8-17-13(10-12)4-3-9-26-17/h1-2,5-8,10,14,18H,3-4,9,11H2,(H,22,24)(H,23,25)/t14-,18-/m1/s1
InChIKeyHTAUOGJQNNQPCL-RDTXWAMCSA-N
XLogP2.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 134411803) is (3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is O=C1NC[C@H](c2ccc3c(c2)CCCO3)[C@H]1C(=O)Nc1ccccc1F.
What is the InChIKey of (3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is HTAUOGJQNNQPCL-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H19FN2O3/c21-15-5-1-2-6-16(15)23-20(25)18-14(11-22-19(18)24)12-7-8-17-13(10-12)4-3-9-26-17/h1-2,5-8,10,14,18H,3-4,9,11H2,(H,22,24)(H,23,25)/t14-,18-/m1/s1.
What are the key properties of (3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
(3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 354.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3,4-dihydro-2H-chromen-6-yl)-N-(2-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134411803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).