2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C24H29NO5 — CID 146605686

IUPAC2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(C[C@H]2CCN(C(=O)Oc3ccccc3)C2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C24H29NO5/c1-16-12-19(13-17(2)21(16)30-24(3,4)22(26)27)14-18-10-11-25(15-18)23(28)29-20-8-6-5-7-9-20/h5-9,12-13,18H,10-11,14-15H2,1-4H3,(H,26,27)/t18-/m1/s1
InChIKeyJUGMUBAGXRUCLV-GOSISDBHSA-N
MW411.50 g/mol
LogP4.61
Rot. Bonds6

About 2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146605686) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID146605686
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(C[C@H]2CCN(C(=O)Oc3ccccc3)C2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C24H29NO5/c1-16-12-19(13-17(2)21(16)30-24(3,4)22(26)27)14-18-10-11-25(15-18)23(28)29-20-8-6-5-7-9-20/h5-9,12-13,18H,10-11,14-15H2,1-4H3,(H,26,27)/t18-/m1/s1
InChIKeyJUGMUBAGXRUCLV-GOSISDBHSA-N
XLogP4.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 146605927
phenyl 3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 64591522
2-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfinylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139339308
phenyl 3-aminopyrrolidine-1-carboxylate
CID 62067214
phenyl 4-propylpiperidine-1-carboxylate
CID 64591892
phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate
CID 153411976
phenyl 4-(methoxymethyl)piperidine-1-carboxylate
CID 63999252
tert-butyl 3-[(5,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 159206233
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338972
phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 162250041
phenyl 4-[[4-(1-aminoethenyl)phenyl]methyl]piperidine-1-carboxylate
CID 89198381

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 146605686) is 2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid is Cc1cc(C[C@H]2CCN(C(=O)Oc3ccccc3)C2)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is JUGMUBAGXRUCLV-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29NO5/c1-16-12-19(13-17(2)21(16)30-24(3,4)22(26)27)14-18-10-11-25(15-18)23(28)29-20-8-6-5-7-9-20/h5-9,12-13,18H,10-11,14-15H2,1-4H3,(H,26,27)/t18-/m1/s1.
What are the key properties of 2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 411.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[[(3S)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146605686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).