ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate

C16H21NO3 — CID 138970964

IUPACethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)N[C@H](c2ccccc2)C1(C)C
InChIInChI=1S/C16H21NO3/c1-4-20-13(18)10-12-15(19)17-14(16(12,2)3)11-8-6-5-7-9-11/h5-9,12,14H,4,10H2,1-3H3,(H,17,19)/t12-,14+/m0/s1
InChIKeyIGRAVBDXEZKFBC-GXTWGEPZSA-N
MW275.35 g/mol
LogP2.45
Rot. Bonds4

About ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate

ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate (PubChem CID 138970964) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate
PubChem CID138970964
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)N[C@H](c2ccccc2)C1(C)C
InChIInChI=1S/C16H21NO3/c1-4-20-13(18)10-12-15(19)17-14(16(12,2)3)11-8-6-5-7-9-11/h5-9,12,14H,4,10H2,1-3H3,(H,17,19)/t12-,14+/m0/s1
InChIKeyIGRAVBDXEZKFBC-GXTWGEPZSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 659775
2-((1-(((R)-1-phenylethyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11652860
methyl 2-[phenyl-[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]cyclopropane-1-carboxylate
CID 3247381
trans-methyl (1R,2R)-2-[(R)-acetamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247369
trans-methyl (1S,2S)-2-[(S)-acetamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247370
ethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 134947307
Ethyl (4r,3s)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 67206657
ethyl (3S,3aR,9E)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1-prop-2-enyl-3,4,5,6,7,8-hexahydrocycloocta[b]pyrrole-3a-carboxylate
CID 60157631
Ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate
CID 14268869
Ethyl 1-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclobutane-1-carboxylate
CID 21261033
ethyl 1-[(3S,4R)-4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate
CID 53650330
ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate
CID 53650331

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate (CID 138970964) is ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate is CCOC(=O)C[C@H]1C(=O)N[C@H](c2ccccc2)C1(C)C.
What is the InChIKey of ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate?
The InChIKey is IGRAVBDXEZKFBC-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-20-13(18)10-12-15(19)17-14(16(12,2)3)11-8-6-5-7-9-11/h5-9,12,14H,4,10H2,1-3H3,(H,17,19)/t12-,14+/m0/s1.
What are the key properties of ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate?
ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate has a molecular weight of 275.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,5S)-4,4-dimethyl-2-oxo-5-phenylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 138970964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).