methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate

C15H17NO4 — CID 123787347

IUPACmethyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(=O)CN1C(=O)C(C)c1ccccc1
InChIInChI=1S/C15H17NO4/c1-10(11-6-4-3-5-7-11)14(18)16-9-12(17)8-13(16)15(19)20-2/h3-7,10,13H,8-9H2,1-2H3
InChIKeyXGEFVQLDUKFKIZ-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.13
Rot. Bonds3

About methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate

methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 123787347) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID123787347
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(=O)CN1C(=O)C(C)c1ccccc1
InChIInChI=1S/C15H17NO4/c1-10(11-6-4-3-5-7-11)14(18)16-9-12(17)8-13(16)15(19)20-2/h3-7,10,13H,8-9H2,1-2H3
InChIKeyXGEFVQLDUKFKIZ-UHFFFAOYSA-N
XLogP1.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
(3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124691341
methyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 11811064
methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 131712511
methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10390192
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489936
1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-phenylpropan-1-one
CID 146518635
1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 66620290
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate (CID 123787347) is methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(=O)CN1C(=O)C(C)c1ccccc1.
What is the InChIKey of methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is XGEFVQLDUKFKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10(11-6-4-3-5-7-11)14(18)16-9-12(17)8-13(16)15(19)20-2/h3-7,10,13H,8-9H2,1-2H3.
What are the key properties of methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate?
methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-1-(2-phenylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 123787347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).