methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate

C17H25NO3 — CID 63918634

IUPACmethyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(COc1cccc(C)c1)(NC(C)C)C1CC1
InChIInChI=1S/C17H25NO3/c1-12(2)18-17(14-8-9-14,16(19)20-4)11-21-15-7-5-6-13(3)10-15/h5-7,10,12,14,18H,8-9,11H2,1-4H3
InChIKeyZTQGYGDDRXDQQC-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.69
Rot. Bonds7

About methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate

methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate (PubChem CID 63918634) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate
PubChem CID63918634
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(COc1cccc(C)c1)(NC(C)C)C1CC1
InChIInChI=1S/C17H25NO3/c1-12(2)18-17(14-8-9-14,16(19)20-4)11-21-15-7-5-6-13(3)10-15/h5-7,10,12,14,18H,8-9,11H2,1-4H3
InChIKeyZTQGYGDDRXDQQC-UHFFFAOYSA-N
XLogP2.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenoxy)propanoate
CID 63919019
methyl 2-cyclopropyl-2-(methylamino)-3-phenoxypropanoate
CID 63919798
ethyl 2-amino-2-cyclopropyl-3-(3-methylphenoxy)propanoate
CID 63919017
2-cyclopropyl-3-(2,6-dimethylphenoxy)-2-(propan-2-ylamino)propanoic acid
CID 63918609
methyl 2-amino-2-cyclopropyl-3-(3-methoxyphenoxy)propanoate
CID 63918810
N-cyclooctyl-2-(3-methylphenoxy)propanamide
CID 2976571
N-cyclododecyl-2-(3-methylphenoxy)propanamide
CID 3912808
methyl 2-cyclopropyl-3-(2-methylbutan-2-yloxy)-2-(propan-2-ylamino)propanoate
CID 63919161
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921227
methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
CID 117242158
methyl 2-amino-2-methyl-4-(3-methylphenoxy)pentanoate
CID 64708498
2-cyclopropyl-3-(5-fluoro-2-methylphenoxy)-2-(propan-2-ylamino)propanoic acid
CID 102983623

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate (CID 63918634) is methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate is COC(=O)C(COc1cccc(C)c1)(NC(C)C)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate?
The InChIKey is ZTQGYGDDRXDQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)18-17(14-8-9-14,16(19)20-4)11-21-15-7-5-6-13(3)10-15/h5-7,10,12,14,18H,8-9,11H2,1-4H3.
What are the key properties of methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate?
methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate has a molecular weight of 291.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 63918634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).