2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate

C21H31NO6 — CID 123694545

IUPAC2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(C)(C)C(COCC)COc1ccccc1
InChIInChI=1S/C21H31NO6/c1-6-25-14-17(15-27-18-10-8-7-9-11-18)21(4,5)28-20(24)22-12-13-26-19(23)16(2)3/h7-11,17H,2,6,12-15H2,1,3-5H3,(H,22,24)
InChIKeyGFNXVDGRPIAZAX-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.34
Rot. Bonds12

About 2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 123694545) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID123694545
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(C)(C)C(COCC)COc1ccccc1
InChIInChI=1S/C21H31NO6/c1-6-25-14-17(15-27-18-10-8-7-9-11-18)21(4,5)28-20(24)22-12-13-26-19(23)16(2)3/h7-11,17H,2,6,12-15H2,1,3-5H3,(H,22,24)
InChIKeyGFNXVDGRPIAZAX-UHFFFAOYSA-N
XLogP3.34
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[3-[4-[1-[3-ethenyl-1-methyl-4-[3-methyl-3-[2-methyl-2-[4-[3-methyl-3-[5-(2-methylprop-2-enoyloxy)pentylcarbamoyloxy]-2-(phenoxymethyl)butoxy]butoxy]propyl]cyclobutyl]cyclohexyl]-2-methylpropan-2-yl]oxybutoxymethyl]-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]pentyl 2-methylprop-2-enoate
CID 155108073
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate
CID 118331643
5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
CID 139317328
2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 59378635
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-(1-phenoxypropan-2-yloxy)ethyl 2-methylprop-2-enoate
CID 170549371
ethoxybenzene;ethyl 2-methylprop-2-enoate
CID 175299667
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 102076658
[1-ethoxy-3-(4-phenoxyphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 142355306
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 123694545) is 2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OC(C)(C)C(COCC)COc1ccccc1.
What is the InChIKey of 2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is GFNXVDGRPIAZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-6-25-14-17(15-27-18-10-8-7-9-11-18)21(4,5)28-20(24)22-12-13-26-19(23)16(2)3/h7-11,17H,2,6,12-15H2,1,3-5H3,(H,22,24).
What are the key properties of 2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 393.48 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 123694545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).