methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate

C15H19NO3 — CID 62365811

IUPACmethyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate
SMILESC#CCNC(CC)(C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C15H19NO3/c1-5-11-16-15(6-2,14(17)19-4)12-7-9-13(18-3)10-8-12/h1,7-10,16H,6,11H2,2-4H3
InChIKeySZRBNSKWOSHUES-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.70
Rot. Bonds6

About methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate

methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate (PubChem CID 62365811) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate
PubChem CID62365811
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate
SMILESC#CCNC(CC)(C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C15H19NO3/c1-5-11-16-15(6-2,14(17)19-4)12-7-9-13(18-3)10-8-12/h1,7-10,16H,6,11H2,2-4H3
InChIKeySZRBNSKWOSHUES-UHFFFAOYSA-N
XLogP1.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.70
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-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate
CID 62365459
methyl 2-(4-methoxyphenyl)-2-(propylamino)butanoate
CID 54918211
methyl 2-phenyl-2-(prop-2-ynylamino)pentanoate
CID 62364955
methyl 2-(4-hydroxyphenyl)-2-(propylamino)butanoate
CID 60797022
2-(4-methoxyphenyl)-2-(2-methylpropylamino)butanoic acid
CID 61002875
methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365989
ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate
CID 62364965
methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate
CID 66190623
methyl 2-(4-bromophenyl)-2-(methylamino)butanoate
CID 60787393
2-(4-methoxyphenyl)propan-2-yl 2,2-dimethylbutanoate
CID 20813224
methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate
CID 54894117
methyl 2-(cyclopropylmethylamino)-2-(4-fluorophenyl)butanoate
CID 54894019

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate (CID 62365811) is methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate is C#CCNC(CC)(C(=O)OC)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate?
The InChIKey is SZRBNSKWOSHUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-5-11-16-15(6-2,14(17)19-4)12-7-9-13(18-3)10-8-12/h1,7-10,16H,6,11H2,2-4H3.
What are the key properties of methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate?
methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate has a molecular weight of 261.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate is sourced from PubChem (CID 62365811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).