formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate

C18H23NO4 — CID 118553508

IUPACformyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate
SMILESO=COC(=O)C1CCCN1C(=O)CCCCCc1ccccc1
InChIInChI=1S/C18H23NO4/c20-14-23-18(22)16-11-7-13-19(16)17(21)12-6-2-5-10-15-8-3-1-4-9-15/h1,3-4,8-9,14,16H,2,5-7,10-13H2
InChIKeyZSTBUHWBORWXHL-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.48
Rot. Bonds8

About formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate

formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate (PubChem CID 118553508) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameformyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate
PubChem CID118553508
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Nameformyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate
SMILESO=COC(=O)C1CCCN1C(=O)CCCCCc1ccccc1
InChIInChI=1S/C18H23NO4/c20-14-23-18(22)16-11-7-13-19(16)17(21)12-6-2-5-10-15-8-3-1-4-9-15/h1,3-4,8-9,14,16H,2,5-7,10-13H2
InChIKeyZSTBUHWBORWXHL-UHFFFAOYSA-N
XLogP2.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
(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
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
nonyl 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 91695582
methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate
CID 11120688
1-[(2S)-2-[(2S)-2-(1,3-oxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 22864567
3-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 70414629
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
(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

Frequently Asked Questions

What is the IUPAC name of formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate (CID 118553508) is formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate is O=COC(=O)C1CCCN1C(=O)CCCCCc1ccccc1.
What is the InChIKey of formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate?
The InChIKey is ZSTBUHWBORWXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-14-23-18(22)16-11-7-13-19(16)17(21)12-6-2-5-10-15-8-3-1-4-9-15/h1,3-4,8-9,14,16H,2,5-7,10-13H2.
What are the key properties of formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate?
formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 118553508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).