acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate

C16H23NO3 — CID 170733767

IUPACacetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate
SMILESCC=O.CCOC(=O)c1ccc(C)c(C2CCNC2)c1
InChIInChI=1S/C14H19NO2.C2H4O/c1-3-17-14(16)11-5-4-10(2)13(8-11)12-6-7-15-9-12;1-2-3/h4-5,8,12,15H,3,6-7,9H2,1-2H3;2H,1H3
InChIKeyLDAFYVCOCAUIEF-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.45
Rot. Bonds3

About acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate

acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate (PubChem CID 170733767) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate.

Molecular Properties

Compound Nameacetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate
PubChem CID170733767
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameacetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate
SMILESCC=O.CCOC(=O)c1ccc(C)c(C2CCNC2)c1
InChIInChI=1S/C14H19NO2.C2H4O/c1-3-17-14(16)11-5-4-10(2)13(8-11)12-6-7-15-9-12;1-2-3/h4-5,8,12,15H,3,6-7,9H2,1-2H3;2H,1H3
InChIKeyLDAFYVCOCAUIEF-UHFFFAOYSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate
CID 170733764
4-methyl-3-pyrrolidin-3-ylbenzoic acid
CID 170156424
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate
CID 170733754
ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate
CID 69176656
ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate
CID 174685959
ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
CID 171851265
N-(2-methoxyethyl)-4-methyl-3-piperidin-4-ylbenzamide;hydrochloride
CID 171361829
3-(5-fluoro-2-methylphenyl)pyrrolidine;hydrochloride
CID 169498179
[N-[4-methyl-3-[(3R)-pyrrolidin-3-yl]benzoyl]-3-(trifluoromethyl)anilino] 2,2,2-trifluoroacetate
CID 171785454
diethyl 6-[(3S)-pyrrolidin-3-yl]oxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
CID 123633998

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate?
The IUPAC name of acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate (CID 170733767) is acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate.
What is the SMILES notation for acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate?
The canonical SMILES for acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate is CC=O.CCOC(=O)c1ccc(C)c(C2CCNC2)c1.
What is the InChIKey of acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate?
The InChIKey is LDAFYVCOCAUIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.C2H4O/c1-3-17-14(16)11-5-4-10(2)13(8-11)12-6-7-15-9-12;1-2-3/h4-5,8,12,15H,3,6-7,9H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate?
acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate has a molecular weight of 277.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate is sourced from PubChem (CID 170733767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).