cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate

C14H17NO5 — CID 67394808

IUPACcyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate
SMILESCOc1cc(C(C(N)=O)C(=O)OCC2CC2)ccc1O
InChIInChI=1S/C14H17NO5/c1-19-11-6-9(4-5-10(11)16)12(13(15)17)14(18)20-7-8-2-3-8/h4-6,8,12,16H,2-3,7H2,1H3,(H2,15,17)
InChIKeyATUWYGPBNKOQFX-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.92
Rot. Bonds6

About cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate

cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate (PubChem CID 67394808) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namecyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate
PubChem CID67394808
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namecyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate
SMILESCOc1cc(C(C(N)=O)C(=O)OCC2CC2)ccc1O
InChIInChI=1S/C14H17NO5/c1-19-11-6-9(4-5-10(11)16)12(13(15)17)14(18)20-7-8-2-3-8/h4-6,8,12,16H,2-3,7H2,1H3,(H2,15,17)
InChIKeyATUWYGPBNKOQFX-UHFFFAOYSA-N
XLogP0.92
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cyclopropylmethyl 3-amino-2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 67395031
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 22339410
2-(cycloheptylamino)-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 60997345
[4-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl]cyclohexyl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 164936733
2-(butan-2-ylamino)-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 54908186
4-[1-(1-cyclopropylpropan-2-ylamino)ethyl]-2-methoxyphenol
CID 63989091
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]acetamide
CID 16772013
2-[cyclopropylmethyl-[2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]propanamide
CID 91055870
4-[(1R)-1-aminoethyl]-2-methoxyphenol
CID 42282043
2-methoxy-4-[1-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]phenol
CID 82981169
4-[(1R)-1-aminopropyl]-2-methoxyphenol;hydrochloride
CID 171203078

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate?
The IUPAC name of cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate (CID 67394808) is cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate?
The canonical SMILES for cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate is COc1cc(C(C(N)=O)C(=O)OCC2CC2)ccc1O.
What is the InChIKey of cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate?
The InChIKey is ATUWYGPBNKOQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-11-6-9(4-5-10(11)16)12(13(15)17)14(18)20-7-8-2-3-8/h4-6,8,12,16H,2-3,7H2,1H3,(H2,15,17).
What are the key properties of cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate?
cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate has a molecular weight of 279.29 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3-amino-2-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 67394808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).