benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate

C36H36N2O5 — CID 142404669

IUPACbenzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(N(Cc2ccc(C3CCOC3)cc2)C(=O)[C@H]2CCN2)cc1OCc1ccccc1
InChIInChI=1S/C36H36N2O5/c39-35(33-17-19-37-33)38(22-26-11-13-29(14-12-26)30-18-20-41-25-30)31-15-16-32(36(40)43-24-28-9-5-2-6-10-28)34(21-31)42-23-27-7-3-1-4-8-27/h1-16,21,30,33,37H,17-20,22-25H2/t30?,33-/m1/s1
InChIKeyAACXYQNCXVCGAL-FULUQAKVSA-N
MW576.69 g/mol
LogP6.02
Rot. Bonds11

About benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate

benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate (PubChem CID 142404669) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate
PubChem CID142404669
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Namebenzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(N(Cc2ccc(C3CCOC3)cc2)C(=O)[C@H]2CCN2)cc1OCc1ccccc1
InChIInChI=1S/C36H36N2O5/c39-35(33-17-19-37-33)38(22-26-11-13-29(14-12-26)30-18-20-41-25-30)31-15-16-32(36(40)43-24-28-9-5-2-6-10-28)34(21-31)42-23-27-7-3-1-4-8-27/h1-16,21,30,33,37H,17-20,22-25H2/t30?,33-/m1/s1
InChIKeyAACXYQNCXVCGAL-FULUQAKVSA-N
XLogP6.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate with MolForge

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Related Compounds

[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid
CID 142404737
benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 139539445
4-[(4-cyclohexylphenyl)methyl-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-3-carbonyl]amino]-2-phenylmethoxybenzoyl chloride
CID 135242154
(2R)-N-[(4-cyclohexylphenyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-N-[3-phenylmethoxy-4-(phenylmethoxycarbamoyl)phenyl]azetidine-2-carboxamide
CID 135242151
benzyl 4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]-1-hydroxyethyl]amino]-2-phenylmethoxybenzoate
CID 123250358
benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 141470589
benzyl (3S)-morpholine-3-carboxylate;hydrochloride
CID 46839500
benzyl (3R)-morpholine-3-carboxylate;hydrochloride
CID 46839509
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
CID 135241722
4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
CID 135241643

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate (CID 142404669) is benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate is O=C(OCc1ccccc1)c1ccc(N(Cc2ccc(C3CCOC3)cc2)C(=O)[C@H]2CCN2)cc1OCc1ccccc1.
What is the InChIKey of benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate?
The InChIKey is AACXYQNCXVCGAL-FULUQAKVSA-N. The full InChI is InChI=1S/C36H36N2O5/c39-35(33-17-19-37-33)38(22-26-11-13-29(14-12-26)30-18-20-41-25-30)31-15-16-32(36(40)43-24-28-9-5-2-6-10-28)34(21-31)42-23-27-7-3-1-4-8-27/h1-16,21,30,33,37H,17-20,22-25H2/t30?,33-/m1/s1.
What are the key properties of benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate?
benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate has a molecular weight of 576.69 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate is sourced from PubChem (CID 142404669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).