[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate

C15H19NO3 — CID 122691367

IUPAC[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C15H19NO3/c1-12(17)19-14-9-10-16(11-14)15(18)8-7-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3/t14-/m0/s1
InChIKeyNEVVTENBCRHXGK-AWEZNQCLSA-N
MW261.32 g/mol
LogP1.78
Rot. Bonds4

About [(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate

[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate (PubChem CID 122691367) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate
PubChem CID122691367
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C15H19NO3/c1-12(17)19-14-9-10-16(11-14)15(18)8-7-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3/t14-/m0/s1
InChIKeyNEVVTENBCRHXGK-AWEZNQCLSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621
1,6-dimethyl-4-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]oxypyridin-2-one
CID 86265620
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 121017693
1-[3-(2-ethoxyethoxy)piperidin-1-yl]-3-phenylpropan-1-one
CID 46028730
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 114801409
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-phenylpropan-1-one
CID 122260320
2-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 119339216
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
3-(4-ethylphenyl)-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 110749751

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate (CID 122691367) is [(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CCN(C(=O)CCc2ccccc2)C1.
What is the InChIKey of [(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate?
The InChIKey is NEVVTENBCRHXGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19NO3/c1-12(17)19-14-9-10-16(11-14)15(18)8-7-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3/t14-/m0/s1.
What are the key properties of [(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate?
[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate has a molecular weight of 261.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 122691367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).