1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate

C22H34N2O7 — CID 170209359

IUPAC1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
SMILESCCOc1ccccc1OC[C@@H]1CN(C(=O)OC(C)OC(=O)[C@@H](NC)C(C)C)CCO1
InChIInChI=1S/C22H34N2O7/c1-6-27-18-9-7-8-10-19(18)29-14-17-13-24(11-12-28-17)22(26)31-16(4)30-21(25)20(23-5)15(2)3/h7-10,15-17,20,23H,6,11-14H2,1-5H3/t16?,17-,20-/m0/s1
InChIKeyPLIWNRSNZCIBKM-IZVBFETMSA-N
MW438.52 g/mol
LogP2.43
Rot. Bonds10

About 1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate

1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate (PubChem CID 170209359) has the molecular formula C22H34N2O7 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Name1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
PubChem CID170209359
Molecular FormulaC22H34N2O7
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC Name1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
SMILESCCOc1ccccc1OC[C@@H]1CN(C(=O)OC(C)OC(=O)[C@@H](NC)C(C)C)CCO1
InChIInChI=1S/C22H34N2O7/c1-6-27-18-9-7-8-10-19(18)29-14-17-13-24(11-12-28-17)22(26)31-16(4)30-21(25)20(23-5)15(2)3/h7-10,15-17,20,23H,6,11-14H2,1-5H3/t16?,17-,20-/m0/s1
InChIKeyPLIWNRSNZCIBKM-IZVBFETMSA-N
XLogP2.43
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-acetamido-3-methylbutanoyl]oxyethyl 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
CID 174172827
[1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
CID 165162660
[1-(2-aminoacetyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate;propane
CID 169189237
CID 174024033
CID 174024033
[2-[[2-[[2-[(2-ethoxyphenoxy)methyl]oxane-4-carbonyl]oxymethoxy]-2-oxoethyl]-methylamino]acetyl]oxymethyl 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
CID 165136136
tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
(1R)-1-[2-[(4-ethylmorpholin-2-yl)methoxy]phenyl]ethanol
CID 79171283
benzyl (2S)-2-(ethoxymethyl)morpholine-4-carboxylate
CID 175632002
3-(2-ethoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81197579
1-[2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 46100107
2-[(2R)-2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]acetamide
CID 99979589
(6-bromo-2-pyridinyl)-[(2S)-2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]methanone
CID 92759778

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate?
The IUPAC name of 1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate (CID 170209359) is 1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate.
What is the SMILES notation for 1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate?
The canonical SMILES for 1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate is CCOc1ccccc1OC[C@@H]1CN(C(=O)OC(C)OC(=O)[C@@H](NC)C(C)C)CCO1.
What is the InChIKey of 1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate?
The InChIKey is PLIWNRSNZCIBKM-IZVBFETMSA-N. The full InChI is InChI=1S/C22H34N2O7/c1-6-27-18-9-7-8-10-19(18)29-14-17-13-24(11-12-28-17)22(26)31-16(4)30-21(25)20(23-5)15(2)3/h7-10,15-17,20,23H,6,11-14H2,1-5H3/t16?,17-,20-/m0/s1.
What are the key properties of 1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate?
1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl (2S)-2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 170209359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).