(4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C22H26FN3O4 — CID 69114886

IUPAC(4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCCNC(=O)c1cccnc1C[C@@H]1OC(C)(C)N(C(=O)O)[C@@H]1Cc1ccccc1F
InChIInChI=1S/C22H26FN3O4/c1-4-24-20(27)15-9-7-11-25-17(15)13-19-18(12-14-8-5-6-10-16(14)23)26(21(28)29)22(2,3)30-19/h5-11,18-19H,4,12-13H2,1-3H3,(H,24,27)(H,28,29)/t18-,19+/m1/s1
InChIKeyHVANSOYJMLRCJW-MOPGFXCFSA-N
MW415.47 g/mol
LogP3.24
Rot. Bonds6

About (4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 69114886) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is (4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID69114886
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name(4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCCNC(=O)c1cccnc1C[C@@H]1OC(C)(C)N(C(=O)O)[C@@H]1Cc1ccccc1F
InChIInChI=1S/C22H26FN3O4/c1-4-24-20(27)15-9-7-11-25-17(15)13-19-18(12-14-8-5-6-10-16(14)23)26(21(28)29)22(2,3)30-19/h5-11,18-19H,4,12-13H2,1-3H3,(H,24,27)(H,28,29)/t18-,19+/m1/s1
InChIKeyHVANSOYJMLRCJW-MOPGFXCFSA-N
XLogP3.24
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 69114886) is (4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CCNC(=O)c1cccnc1C[C@@H]1OC(C)(C)N(C(=O)O)[C@@H]1Cc1ccccc1F.
What is the InChIKey of (4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is HVANSOYJMLRCJW-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-4-24-20(27)15-9-7-11-25-17(15)13-19-18(12-14-8-5-6-10-16(14)23)26(21(28)29)22(2,3)30-19/h5-11,18-19H,4,12-13H2,1-3H3,(H,24,27)(H,28,29)/t18-,19+/m1/s1.
What are the key properties of (4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[[3-(ethylcarbamoyl)-2-pyridinyl]methyl]-4-[(2-fluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 69114886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).