3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde

C26H29N3O6 — CID 144534219

IUPAC3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde
SMILESC=O.CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC)cc3)cc2)CN(C(=O)OC)C1
InChIInChI=1S/C25H27N3O5.CH2O/c1-5-32-23(29)25(14-28(15-25)24(30)31-4)20-12-10-18(11-13-20)17-6-8-19(9-7-17)22-21(26-3)16(2)27-33-22;1-2/h6-13,26H,5,14-15H2,1-4H3;1H2
InChIKeyDACDZVCEJCBJDE-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.06
Rot. Bonds6

About 3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde

3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde (PubChem CID 144534219) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is 3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde.

Molecular Properties

Compound Name3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde
PubChem CID144534219
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde
SMILESC=O.CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC)cc3)cc2)CN(C(=O)OC)C1
InChIInChI=1S/C25H27N3O5.CH2O/c1-5-32-23(29)25(14-28(15-25)24(30)31-4)20-12-10-18(11-13-20)17-6-8-19(9-7-17)22-21(26-3)16(2)27-33-22;1-2/h6-13,26H,5,14-15H2,1-4H3;1H2
InChIKeyDACDZVCEJCBJDE-UHFFFAOYSA-N
XLogP4.06
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-O-ethyl 1-O-methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate
CID 71265493
ethyl 1-[4-[4-[4-(methoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 67523518
1-O-tert-butyl 3-O-ethyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate
CID 78057825
ethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578699
ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578355
ethyl 1-[4-[4-[3-methyl-4-[(1-methylcyclopentyl)oxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70813934
ethyl 1-[4-[4-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66659887
ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 66579962
ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 172995088
ethyl 1-[4-[4-[3-methyl-4-(2-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 67479593
ethyl 1-[4-[4-[4-(1,3-diphenylpropylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66579431
ethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylate
CID 66660334

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde?
The IUPAC name of 3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde (CID 144534219) is 3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde.
What is the SMILES notation for 3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde?
The canonical SMILES for 3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde is C=O.CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC)cc3)cc2)CN(C(=O)OC)C1.
What is the InChIKey of 3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde?
The InChIKey is DACDZVCEJCBJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5.CH2O/c1-5-32-23(29)25(14-28(15-25)24(30)31-4)20-12-10-18(11-13-20)17-6-8-19(9-7-17)22-21(26-3)16(2)27-33-22;1-2/h6-13,26H,5,14-15H2,1-4H3;1H2.
What are the key properties of 3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde?
3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde has a molecular weight of 479.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-methyl 3-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate;formaldehyde is sourced from PubChem (CID 144534219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).