(2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide

C15H18FN3O3 — CID 70859631

IUPAC(2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
SMILESCc1c(NC(=O)N2CCC(O)[C@H]2[C@H](C)O)ccc(C#N)c1F
InChIInChI=1S/C15H18FN3O3/c1-8-11(4-3-10(7-17)13(8)16)18-15(22)19-6-5-12(21)14(19)9(2)20/h3-4,9,12,14,20-21H,5-6H2,1-2H3,(H,18,22)/t9-,12?,14+/m0/s1
InChIKeyXOXPUUYFMFNGEG-OJVJQRDDSA-N
MW307.33 g/mol
LogP1.35
Rot. Bonds2

About (2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide

(2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide (PubChem CID 70859631) has the molecular formula C15H18FN3O3 and a molecular weight of 307.33 g/mol. Its IUPAC name is (2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
PubChem CID70859631
Molecular FormulaC15H18FN3O3
Molecular Weight307.33 g/mol
Exact Mass307.13
IUPAC Name(2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
SMILESCc1c(NC(=O)N2CCC(O)[C@H]2[C@H](C)O)ccc(C#N)c1F
InChIInChI=1S/C15H18FN3O3/c1-8-11(4-3-10(7-17)13(8)16)18-15(22)19-6-5-12(21)14(19)9(2)20/h3-4,9,12,14,20-21H,5-6H2,1-2H3,(H,18,22)/t9-,12?,14+/m0/s1
InChIKeyXOXPUUYFMFNGEG-OJVJQRDDSA-N
XLogP1.35
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide (CID 70859631) is (2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide is Cc1c(NC(=O)N2CCC(O)[C@H]2[C@H](C)O)ccc(C#N)c1F.
What is the InChIKey of (2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide?
The InChIKey is XOXPUUYFMFNGEG-OJVJQRDDSA-N. The full InChI is InChI=1S/C15H18FN3O3/c1-8-11(4-3-10(7-17)13(8)16)18-15(22)19-6-5-12(21)14(19)9(2)20/h3-4,9,12,14,20-21H,5-6H2,1-2H3,(H,18,22)/t9-,12?,14+/m0/s1.
What are the key properties of (2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide?
(2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide has a molecular weight of 307.33 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70859631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).