1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate

C21H23NO5 — CID 7521657

IUPAC1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
SMILESCCC[C@H](NC(=O)COC(=O)c1ccc(C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C21H23NO5/c1-3-7-18(15-8-5-4-6-9-15)22-19(23)14-27-21(25)17-12-10-16(11-13-17)20(24)26-2/h4-6,8-13,18H,3,7,14H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyXCLZOYBCAHKUDN-SFHVURJKSA-N
MW369.42 g/mol
LogP3.29
Rot. Bonds8

About 1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate

1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate (PubChem CID 7521657) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
PubChem CID7521657
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
SMILESCCC[C@H](NC(=O)COC(=O)c1ccc(C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C21H23NO5/c1-3-7-18(15-8-5-4-6-9-15)22-19(23)14-27-21(25)17-12-10-16(11-13-17)20(24)26-2/h4-6,8-13,18H,3,7,14H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyXCLZOYBCAHKUDN-SFHVURJKSA-N
XLogP3.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
4-O-[2-(1,2-diphenylethylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55373772
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate
CID 7594646
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate
CID 55528564
[2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55995069
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate
CID 7594531
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888390

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate (CID 7521657) is 1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate is CCC[C@H](NC(=O)COC(=O)c1ccc(C(=O)OC)cc1)c1ccccc1.
What is the InChIKey of 1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate?
The InChIKey is XCLZOYBCAHKUDN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-7-18(15-8-5-4-6-9-15)22-19(23)14-27-21(25)17-12-10-16(11-13-17)20(24)26-2/h4-6,8-13,18H,3,7,14H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of 1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate?
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 7521657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).