methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate

C16H17NO4 — CID 60816559

IUPACmethyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C16H17NO4/c1-21-16(20)14-5-2-10-17(14)15(19)13-8-6-12(7-9-13)4-3-11-18/h6-9,14,18H,2,5,10-11H2,1H3
InChIKeyNNXCGJVFOJIMOP-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.81
Rot. Bonds2

About methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate

methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 60816559) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate
PubChem CID60816559
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1ccc(C#CCO)cc1
InChIInChI=1S/C16H17NO4/c1-21-16(20)14-5-2-10-17(14)15(19)13-8-6-12(7-9-13)4-3-11-18/h6-9,14,18H,2,5,10-11H2,1H3
InChIKeyNNXCGJVFOJIMOP-UHFFFAOYSA-N
XLogP0.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.81
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 1-[4-(hydroxymethyl)benzoyl]piperidine-2-carboxylate
CID 115535703
methyl 1-[4-(methoxymethyl)benzoyl]piperidine-2-carboxylate
CID 115280090
methyl (2R)-1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylate
CID 908839
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 116636799
methyl (2R)-1-[4-(3-methylbutoxy)benzoyl]pyrrolidine-2-carboxylate
CID 908918
methyl (2R)-1-[4-(trifluoromethyl)benzoyl]piperidine-2-carboxylate
CID 25465302
methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate
CID 908743
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
methyl 1-(4-phenyldiazenylbenzoyl)pyrrolidine-2-carboxylate
CID 610761
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 82753345
methyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
CID 104627850

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate (CID 60816559) is methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1ccc(C#CCO)cc1.
What is the InChIKey of methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is NNXCGJVFOJIMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-21-16(20)14-5-2-10-17(14)15(19)13-8-6-12(7-9-13)4-3-11-18/h6-9,14,18H,2,5,10-11H2,1H3.
What are the key properties of methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate?
methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 60816559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).