[(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

C17H20N2O6 — CID 7277925

IUPAC[(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C#N)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C17H20N2O6/c1-12(10-18)25-17(21)13-3-4-14(15(9-13)22-2)24-11-16(20)19-5-7-23-8-6-19/h3-4,9,12H,5-8,11H2,1-2H3/t12-/m0/s1
InChIKeyLZUNADWFZATNDG-LBPRGKRZSA-N
MW348.36 g/mol
LogP1.00
Rot. Bonds6

About [(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

[(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (PubChem CID 7277925) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
PubChem CID7277925
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name[(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C#N)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C17H20N2O6/c1-12(10-18)25-17(21)13-3-4-14(15(9-13)22-2)24-11-16(20)19-5-7-23-8-6-19/h3-4,9,12H,5-8,11H2,1-2H3/t12-/m0/s1
InChIKeyLZUNADWFZATNDG-LBPRGKRZSA-N
XLogP1.00
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
2-[2-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 1284834
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 4832339
2-(4-bromo-2-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 169336855
(3-methoxyphenyl)methyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 16569033
cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 7969980
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 166179660
(4-bromophenyl)methyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 25440659
1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501215
1-morpholin-4-ylpropan-2-yl 3,4-dimethoxybenzoate chloride
CID 53312685
1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoyl]piperidine-4-carboxamide
CID 4850069
methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate
CID 168548702

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (CID 7277925) is [(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is COc1cc(C(=O)O[C@@H](C)C#N)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of [(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The InChIKey is LZUNADWFZATNDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-12(10-18)25-17(21)13-3-4-14(15(9-13)22-2)24-11-16(20)19-5-7-23-8-6-19/h3-4,9,12H,5-8,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
[(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate has a molecular weight of 348.36 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is sourced from PubChem (CID 7277925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).