(4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid

C22H20Cl2FNO5 — CID 118653976

IUPAC(4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
SMILESC[C@H]1OCN(C(=O)c2cc(C3CC3)c(COc3cc(Cl)cc(Cl)c3)cc2F)[C@@H]1C(=O)O
InChIInChI=1S/C22H20Cl2FNO5/c1-11-20(22(28)29)26(10-31-11)21(27)18-8-17(12-2-3-12)13(4-19(18)25)9-30-16-6-14(23)5-15(24)7-16/h4-8,11-12,20H,2-3,9-10H2,1H3,(H,28,29)/t11-,20+/m1/s1
InChIKeyRDTUAPZBDQTIIC-GIPWTMENSA-N
MW468.31 g/mol
LogP4.86
Rot. Bonds6

About (4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid

(4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 118653976) has the molecular formula C22H20Cl2FNO5 and a molecular weight of 468.31 g/mol. Its IUPAC name is (4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
PubChem CID118653976
Molecular FormulaC22H20Cl2FNO5
Molecular Weight468.31 g/mol
Exact Mass467.07
IUPAC Name(4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
SMILESC[C@H]1OCN(C(=O)c2cc(C3CC3)c(COc3cc(Cl)cc(Cl)c3)cc2F)[C@@H]1C(=O)O
InChIInChI=1S/C22H20Cl2FNO5/c1-11-20(22(28)29)26(10-31-11)21(27)18-8-17(12-2-3-12)13(4-19(18)25)9-30-16-6-14(23)5-15(24)7-16/h4-8,11-12,20H,2-3,9-10H2,1H3,(H,28,29)/t11-,20+/m1/s1
InChIKeyRDTUAPZBDQTIIC-GIPWTMENSA-N
XLogP4.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]oxymethyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
CID 140912491
5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid
CID 90021192
1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid
CID 144996074
cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone
CID 126636594
(4R,5S)-3-[5-cyclopropyl-4-(2,2-diethylpent-4-enoxy)-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
CID 130192361
methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate
CID 130184837
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930
methyl (4S,5R)-3-[5-cyclopropyl-2-fluoro-4-(piperidin-1-ium-4-ylmethoxy)benzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetate
CID 129315168
[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate
CID 129315146
(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184720
(2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 135134480

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid (CID 118653976) is (4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid is C[C@H]1OCN(C(=O)c2cc(C3CC3)c(COc3cc(Cl)cc(Cl)c3)cc2F)[C@@H]1C(=O)O.
What is the InChIKey of (4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is RDTUAPZBDQTIIC-GIPWTMENSA-N. The full InChI is InChI=1S/C22H20Cl2FNO5/c1-11-20(22(28)29)26(10-31-11)21(27)18-8-17(12-2-3-12)13(4-19(18)25)9-30-16-6-14(23)5-15(24)7-16/h4-8,11-12,20H,2-3,9-10H2,1H3,(H,28,29)/t11-,20+/m1/s1.
What are the key properties of (4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?
(4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 468.31 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 118653976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).