methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate

C18H23NO4 — CID 11120688

IUPACmethyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate
SMILESCOC(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-23-18(22)17(21)19-13-7-11-15(19)16(20)12-6-5-10-14-8-3-2-4-9-14/h2-4,8-9,15H,5-7,10-13H2,1H3/t15-/m0/s1
InChIKeyBLMGVSBGZHUHMV-HNNXBMFYSA-N
MW317.38 g/mol
LogP2.13
Rot. Bonds6

About methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate

methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate (PubChem CID 11120688) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate
PubChem CID11120688
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate
SMILESCOC(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-23-18(22)17(21)19-13-7-11-15(19)16(20)12-6-5-10-14-8-3-2-4-9-14/h2-4,8-9,15H,5-7,10-13H2,1H3/t15-/m0/s1
InChIKeyBLMGVSBGZHUHMV-HNNXBMFYSA-N
XLogP2.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
1-[(2R)-1-[(2S)-5-methylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylbutan-1-one
CID 91549117
formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate
CID 118553508
methyl 1-(4-phenylbutyl)piperidine-2-carboxylate
CID 114334490
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate
CID 70384270
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(5-phenylpentanoyl)pyrrolidine-2-carboxamide
CID 110304954
1-[5-(4-methylphenyl)pentanoyl]piperidine-2-carboxylic acid
CID 119176003
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
O-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57242116
tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 10046806

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate?
The IUPAC name of methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate (CID 11120688) is methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate?
The canonical SMILES for methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate is COC(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1ccccc1.
What is the InChIKey of methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate?
The InChIKey is BLMGVSBGZHUHMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-23-18(22)17(21)19-13-7-11-15(19)16(20)12-6-5-10-14-8-3-2-4-9-14/h2-4,8-9,15H,5-7,10-13H2,1H3/t15-/m0/s1.
What are the key properties of methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate?
methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate has a molecular weight of 317.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate is sourced from PubChem (CID 11120688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).