benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate

C18H21NO5 — CID 59850464

IUPACbenzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate
SMILESCC(=O)C(C(C)=O)C(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO5/c1-12(20)16(13(2)21)17(22)15-9-6-10-19(15)18(23)24-11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11H2,1-2H3
InChIKeyWELRZMBSRSRFIA-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.15
Rot. Bonds6

About benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate

benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate (PubChem CID 59850464) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate
PubChem CID59850464
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namebenzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate
SMILESCC(=O)C(C(C)=O)C(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO5/c1-12(20)16(13(2)21)17(22)15-9-6-10-19(15)18(23)24-11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11H2,1-2H3
InChIKeyWELRZMBSRSRFIA-UHFFFAOYSA-N
XLogP2.15
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
benzyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3556516

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate (CID 59850464) is benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate is CC(=O)C(C(C)=O)C(=O)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate?
The InChIKey is WELRZMBSRSRFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-12(20)16(13(2)21)17(22)15-9-6-10-19(15)18(23)24-11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11H2,1-2H3.
What are the key properties of benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate?
benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59850464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).