4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide

C21H24F2N3O5+ — CID 161144684

IUPAC4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCOc1c([C@@H]2[C@H](C(=O)Nc3cc[n+](O)c(C(N)=O)c3)OC(C)(C)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H23F2N3O5/c1-10-15(12-5-6-13(22)16(23)17(12)30-4)18(31-21(10,2)3)20(28)25-11-7-8-26(29)14(9-11)19(24)27/h5-10,15,18,29H,1-4H3,(H2,24,27)/p+1/t10-,15+,18+/m0/s1
InChIKeyZNKCLQSTKGCESF-WQFPPAFTSA-O
MW436.44 g/mol
LogP2.13
Rot. Bonds5

About 4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide

4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide (PubChem CID 161144684) has the molecular formula C21H24F2N3O5+ and a molecular weight of 436.44 g/mol. Its IUPAC name is 4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide
PubChem CID161144684
Molecular FormulaC21H24F2N3O5+
Molecular Weight436.44 g/mol
Exact Mass436.17
IUPAC Name4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCOc1c([C@@H]2[C@H](C(=O)Nc3cc[n+](O)c(C(N)=O)c3)OC(C)(C)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H23F2N3O5/c1-10-15(12-5-6-13(22)16(23)17(12)30-4)18(31-21(10,2)3)20(28)25-11-7-8-26(29)14(9-11)19(24)27/h5-10,15,18,29H,1-4H3,(H2,24,27)/p+1/t10-,15+,18+/m0/s1
InChIKeyZNKCLQSTKGCESF-WQFPPAFTSA-O
XLogP2.13
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide?
The IUPAC name of 4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide (CID 161144684) is 4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide is COc1c([C@@H]2[C@H](C(=O)Nc3cc[n+](O)c(C(N)=O)c3)OC(C)(C)[C@H]2C)ccc(F)c1F.
What is the InChIKey of 4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide?
The InChIKey is ZNKCLQSTKGCESF-WQFPPAFTSA-O. The full InChI is InChI=1S/C21H23F2N3O5/c1-10-15(12-5-6-13(22)16(23)17(12)30-4)18(31-21(10,2)3)20(28)25-11-7-8-26(29)14(9-11)19(24)27/h5-10,15,18,29H,1-4H3,(H2,24,27)/p+1/t10-,15+,18+/m0/s1.
What are the key properties of 4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide?
4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide has a molecular weight of 436.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,4S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5,5-trimethyloxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 161144684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).