methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate

C16H21NO3 — CID 62365990

IUPACmethyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OC)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-6-11-17-16(4,15(18)19-5)13-7-9-14(10-8-13)20-12(2)3/h1,7-10,12,17H,11H2,2-5H3
InChIKeyFXTDQNZXQQQJKH-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.08
Rot. Bonds6

About methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate

methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate (PubChem CID 62365990) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate
PubChem CID62365990
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OC)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-6-11-17-16(4,15(18)19-5)13-7-9-14(10-8-13)20-12(2)3/h1,7-10,12,17H,11H2,2-5H3
InChIKeyFXTDQNZXQQQJKH-UHFFFAOYSA-N
XLogP2.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.08
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-propoxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365989
methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate
CID 62365284
methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate
CID 60795366
2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid
CID 61340482
methyl 2-(2-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367199
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 127263628
ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate
CID 62365825
ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate
CID 62367214
methyl 2-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoate
CID 60786327
methyl 2-(4-chlorophenyl)-2-(2-methylpropylamino)propanoate
CID 54895289
methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62366157
methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate
CID 55062919

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate?
The IUPAC name of methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate (CID 62365990) is methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate.
What is the SMILES notation for methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate?
The canonical SMILES for methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate is C#CCNC(C)(C(=O)OC)c1ccc(OC(C)C)cc1.
What is the InChIKey of methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate?
The InChIKey is FXTDQNZXQQQJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-6-11-17-16(4,15(18)19-5)13-7-9-14(10-8-13)20-12(2)3/h1,7-10,12,17H,11H2,2-5H3.
What are the key properties of methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate?
methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate has a molecular weight of 275.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 62365990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).