methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate

C23H24N2O6 — CID 59761134

IUPACmethyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@H]2CCN(C)C2=O)c1
InChIInChI=1S/C23H24N2O6/c1-24-11-8-20(22(24)27)31-19-13-16(23(28)29-2)12-18(14-19)30-17-6-4-15(5-7-17)21(26)25-9-3-10-25/h4-7,12-14,20H,3,8-11H2,1-2H3/t20-/m0/s1
InChIKeyWREQWQZPAMZWPY-FQEVSTJZSA-N
MW424.45 g/mol
LogP2.72
Rot. Bonds6

About methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate

methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate (PubChem CID 59761134) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate
PubChem CID59761134
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Namemethyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@H]2CCN(C)C2=O)c1
InChIInChI=1S/C23H24N2O6/c1-24-11-8-20(22(24)27)31-19-13-16(23(28)29-2)12-18(14-19)30-17-6-4-15(5-7-17)21(26)25-9-3-10-25/h4-7,12-14,20H,3,8-11H2,1-2H3/t20-/m0/s1
InChIKeyWREQWQZPAMZWPY-FQEVSTJZSA-N
XLogP2.72
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate with MolForge

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Related Compounds

methyl 4-[4-[(1,2-dimethyl-6-oxo-4-pyridinyl)oxy]piperidine-1-carbonyl]benzoate
CID 121156265
methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate
CID 16740054
methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate
CID 16740055
3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid
CID 59761138
3-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91925833
6-[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxyanilino]pyridine-3-carboxylic acid
CID 67800597
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576
[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147
3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 50914586
1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 39980027
2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid
CID 106500672

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate?
The IUPAC name of methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate (CID 59761134) is methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate?
The canonical SMILES for methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate is COC(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(O[C@H]2CCN(C)C2=O)c1.
What is the InChIKey of methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate?
The InChIKey is WREQWQZPAMZWPY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-24-11-8-20(22(24)27)31-19-13-16(23(28)29-2)12-18(14-19)30-17-6-4-15(5-7-17)21(26)25-9-3-10-25/h4-7,12-14,20H,3,8-11H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate?
methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate has a molecular weight of 424.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoate is sourced from PubChem (CID 59761134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).