methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate

C16H21NO2 — CID 62365289

IUPACmethyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate
SMILESC#CCNC(CC(C)C)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H21NO2/c1-5-11-17-16(12-13(2)3,15(18)19-4)14-9-7-6-8-10-14/h1,6-10,13,17H,11-12H2,2-4H3
InChIKeyQOSXQDVIFSYFMU-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.32
Rot. Bonds6

About methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate

methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate (PubChem CID 62365289) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate
PubChem CID62365289
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate
SMILESC#CCNC(CC(C)C)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H21NO2/c1-5-11-17-16(12-13(2)3,15(18)19-4)14-9-7-6-8-10-14/h1,6-10,13,17H,11-12H2,2-4H3
InChIKeyQOSXQDVIFSYFMU-UHFFFAOYSA-N
XLogP2.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-phenyl-2-(prop-2-ynylamino)pentanoate
CID 62364955
methyl 2-[2-(dimethylamino)ethylamino]-4-methyl-2-phenylpentanoate
CID 61002861
methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate
CID 62365811
methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate
CID 62365459
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
2-(ethylamino)-4-methyl-2-phenylpentanoic acid
CID 43753793
4-methyl-2-(2-methylpropylamino)-2-phenylpentanoic acid
CID 61002300
methyl 2-phenyl-2-(propan-2-ylamino)butanoate
CID 60786838
methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate
CID 103464928
methyl 4-methoxy-2-phenyl-2-(propan-2-ylamino)butanoate
CID 116694272
methyl 2-(prop-2-ynylamino)-2-pyridin-3-ylpropanoate
CID 62365284
methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate
CID 116694848

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate?
The IUPAC name of methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate (CID 62365289) is methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate is C#CCNC(CC(C)C)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate?
The InChIKey is QOSXQDVIFSYFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-11-17-16(12-13(2)3,15(18)19-4)14-9-7-6-8-10-14/h1,6-10,13,17H,11-12H2,2-4H3.
What are the key properties of methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate?
methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate has a molecular weight of 259.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate is sourced from PubChem (CID 62365289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).