methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate

C13H15NO3 — CID 61299171

IUPACmethyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate
SMILESC#CCOc1ccc(CC(N)C(=O)OC)cc1
InChIInChI=1S/C13H15NO3/c1-3-8-17-11-6-4-10(5-7-11)9-12(14)13(15)16-2/h1,4-7,12H,8-9,14H2,2H3
InChIKeyCXQZZKFKFJPKDU-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.74
Rot. Bonds5

About methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate

methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate (PubChem CID 61299171) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate
PubChem CID61299171
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate
SMILESC#CCOc1ccc(CC(N)C(=O)OC)cc1
InChIInChI=1S/C13H15NO3/c1-3-8-17-11-6-4-10(5-7-11)9-12(14)13(15)16-2/h1,4-7,12H,8-9,14H2,2H3
InChIKeyCXQZZKFKFJPKDU-UHFFFAOYSA-N
XLogP0.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride
CID 67118244
methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate
CID 143703835
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate
CID 59552371
methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
(2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate
CID 90060076
1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione
CID 164936128
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate (CID 61299171) is methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate is C#CCOc1ccc(CC(N)C(=O)OC)cc1.
What is the InChIKey of methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate?
The InChIKey is CXQZZKFKFJPKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-8-17-11-6-4-10(5-7-11)9-12(14)13(15)16-2/h1,4-7,12H,8-9,14H2,2H3.
What are the key properties of methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate?
methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate has a molecular weight of 233.27 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate is sourced from PubChem (CID 61299171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).