methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate

C14H17NO3 — CID 117028370

IUPACmethyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cccc(C(C)=O)c2)C1
InChIInChI=1S/C14H17NO3/c1-10(16)11-4-3-5-13(8-11)15-7-6-12(9-15)14(17)18-2/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyWUJBBGKFHNJRHM-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.89
Rot. Bonds3

About methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate

methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate (PubChem CID 117028370) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate
PubChem CID117028370
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cccc(C(C)=O)c2)C1
InChIInChI=1S/C14H17NO3/c1-10(16)11-4-3-5-13(8-11)15-7-6-12(9-15)14(17)18-2/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyWUJBBGKFHNJRHM-UHFFFAOYSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
1-[3-(3-fluoropyrrolidin-1-yl)phenyl]ethanone
CID 115025139
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
methyl 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 59354441
methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
CID 83981693
1-[3-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]phenyl]ethanone
CID 117004457
methyl (3R)-1-(2-fluoro-4-pyridinyl)pyrrolidine-3-carboxylate
CID 129497903
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
1-(3-acetylphenyl)piperidine-3-carbonitrile
CID 117008107
methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
CID 112731130
methyl 1-(2-bromophenyl)pyrrolidine-3-carboxylate
CID 117028374
3-acetyl-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 90595569

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate (CID 117028370) is methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2cccc(C(C)=O)c2)C1.
What is the InChIKey of methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is WUJBBGKFHNJRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(16)11-4-3-5-13(8-11)15-7-6-12(9-15)14(17)18-2/h3-5,8,12H,6-7,9H2,1-2H3.
What are the key properties of methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate?
methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 117028370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).