methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate

C16H23NO2 — CID 62355280

IUPACmethyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-6-11-17-14(15(18)19-5)12-7-9-13(10-8-12)16(2,3)4/h6-10,14,17H,1,11H2,2-5H3
InChIKeySXQWJRYXRLSVLW-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.97
Rot. Bonds5

About methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate

methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate (PubChem CID 62355280) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate
PubChem CID62355280
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-6-11-17-14(15(18)19-5)12-7-9-13(10-8-12)16(2,3)4/h6-10,14,17H,1,11H2,2-5H3
InChIKeySXQWJRYXRLSVLW-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
methyl 2-(3,5-dichlorophenyl)-2-(prop-2-enylamino)acetate
CID 55063476
ethyl 2-(prop-2-enylamino)-2-(4-propoxyphenyl)acetate
CID 62496644
ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate
CID 62352914
methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate
CID 114843762
ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate
CID 114077403
methyl (2S)-2-(4-tert-butylphenyl)pentanoate
CID 93492943
methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate
CID 115320207
methyl 2,2-dibromo-3-(4-methoxyphenyl)-3-(prop-2-enylamino)propanoate
CID 176895460
methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-(prop-2-enylamino)acetate
CID 107124379
prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate
CID 102042910
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate?
The IUPAC name of methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate (CID 62355280) is methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate.
What is the SMILES notation for methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate?
The canonical SMILES for methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate is C=CCNC(C(=O)OC)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate?
The InChIKey is SXQWJRYXRLSVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-6-11-17-14(15(18)19-5)12-7-9-13(10-8-12)16(2,3)4/h6-10,14,17H,1,11H2,2-5H3.
What are the key properties of methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate?
methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate has a molecular weight of 261.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate is sourced from PubChem (CID 62355280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).