ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate

C16H21NO3 — CID 170733754

IUPACethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c([C@H]2CNC[C@@H]2C(C)=O)c1
InChIInChI=1S/C16H21NO3/c1-4-20-16(19)12-6-5-10(2)13(7-12)15-9-17-8-14(15)11(3)18/h5-7,14-15,17H,4,8-9H2,1-3H3/t14-,15-/m1/s1
InChIKeyJDCASQJTZSKADI-HUUCEWRRSA-N
MW275.35 g/mol
LogP2.06
Rot. Bonds4

About ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate

ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate (PubChem CID 170733754) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate
PubChem CID170733754
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c([C@H]2CNC[C@@H]2C(C)=O)c1
InChIInChI=1S/C16H21NO3/c1-4-20-16(19)12-6-5-10(2)13(7-12)15-9-17-8-14(15)11(3)18/h5-7,14-15,17H,4,8-9H2,1-3H3/t14-,15-/m1/s1
InChIKeyJDCASQJTZSKADI-HUUCEWRRSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate
CID 170733767
(3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 175983803
ethyl 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methylbenzoate
CID 120714029
ethyl (4R)-4-methyl-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 162434944
(5-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 130058683
ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate
CID 170733764
ethyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 66825919
ethyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate
CID 134162600
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
CID 120917265
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate?
The IUPAC name of ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate (CID 170733754) is ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate is CCOC(=O)c1ccc(C)c([C@H]2CNC[C@@H]2C(C)=O)c1.
What is the InChIKey of ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate?
The InChIKey is JDCASQJTZSKADI-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-20-16(19)12-6-5-10(2)13(7-12)15-9-17-8-14(15)11(3)18/h5-7,14-15,17H,4,8-9H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate?
ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate has a molecular weight of 275.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,4R)-4-acetylpyrrolidin-3-yl]-4-methylbenzoate is sourced from PubChem (CID 170733754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).