[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate

C17H22N2O5 — CID 8985498

IUPAC[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)N(C)CCC#N)ccc1OC
InChIInChI=1S/C17H22N2O5/c1-5-23-15-11-13(7-8-14(15)22-4)17(21)24-12(2)16(20)19(3)10-6-9-18/h7-8,11-12H,5-6,10H2,1-4H3/t12-/m1/s1
InChIKeyFQMTZSHSRQECIG-GFCCVEGCSA-N
MW334.37 g/mol
LogP2.01
Rot. Bonds8

About [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate (PubChem CID 8985498) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
PubChem CID8985498
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)N(C)CCC#N)ccc1OC
InChIInChI=1S/C17H22N2O5/c1-5-23-15-11-13(7-8-14(15)22-4)17(21)24-12(2)16(20)19(3)10-6-9-18/h7-8,11-12H,5-6,10H2,1-4H3/t12-/m1/s1
InChIKeyFQMTZSHSRQECIG-GFCCVEGCSA-N
XLogP2.01
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952665
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387313
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953299
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985511
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8600945
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001501
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501470
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55526162
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
butan-2-yl 3,4-diethoxybenzoate
CID 82186290
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307971

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate (CID 8985498) is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)O[C@H](C)C(=O)N(C)CCC#N)ccc1OC.
What is the InChIKey of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is FQMTZSHSRQECIG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-5-23-15-11-13(7-8-14(15)22-4)17(21)24-12(2)16(20)19(3)10-6-9-18/h7-8,11-12H,5-6,10H2,1-4H3/t12-/m1/s1.
What are the key properties of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 334.37 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 8985498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).