methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate

C18H26N2O4 — CID 7998322

IUPACmethyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1cccc(OC[C@H](O)CN(CCC#N)CC(C)C)c1
InChIInChI=1S/C18H26N2O4/c1-14(2)11-20(9-5-8-19)12-16(21)13-24-17-7-4-6-15(10-17)18(22)23-3/h4,6-7,10,14,16,21H,5,9,11-13H2,1-3H3/t16-/m1/s1
InChIKeyULGWJAFIIXZFNX-MRXNPFEDSA-N
MW334.42 g/mol
LogP2.08
Rot. Bonds10

About methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate

methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate (PubChem CID 7998322) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate
PubChem CID7998322
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1cccc(OC[C@H](O)CN(CCC#N)CC(C)C)c1
InChIInChI=1S/C18H26N2O4/c1-14(2)11-20(9-5-8-19)12-16(21)13-24-17-7-4-6-15(10-17)18(22)23-3/h4,6-7,10,14,16,21H,5,9,11-13H2,1-3H3/t16-/m1/s1
InChIKeyULGWJAFIIXZFNX-MRXNPFEDSA-N
XLogP2.08
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2-cyanoethoxy)benzoate
CID 69003479
[(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium
CID 9439648
3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43289073
1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 110877527
3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile
CID 43364541
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
methyl 3-(2-hydroxy-2-phenylethoxy)benzoate
CID 109414098
(2R)-1-[2-methoxyethyl(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 95285904
methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate
CID 17477681
methyl 3-ethoxybenzoate
CID 3267781
3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid
CID 22686852
3-[furan-2-ylmethyl-(2-hydroxy-3-phenoxypropyl)amino]propanenitrile
CID 3808741

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate (CID 7998322) is methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate is COC(=O)c1cccc(OC[C@H](O)CN(CCC#N)CC(C)C)c1.
What is the InChIKey of methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate?
The InChIKey is ULGWJAFIIXZFNX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-14(2)11-20(9-5-8-19)12-16(21)13-24-17-7-4-6-15(10-17)18(22)23-3/h4,6-7,10,14,16,21H,5,9,11-13H2,1-3H3/t16-/m1/s1.
What are the key properties of methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate?
methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate has a molecular weight of 334.42 g/mol, XLogP of 2.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 7998322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).