4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate

C18H21NO4 — CID 54099016

IUPAC4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
SMILESO=C(OCCCCc1ccccc1)C1CC2CCC(=O)N2C1=O
InChIInChI=1S/C18H21NO4/c20-16-10-9-14-12-15(17(21)19(14)16)18(22)23-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2
InChIKeyMZFMTRNQBCWVCF-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.09
Rot. Bonds6

About 4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate

4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate (PubChem CID 54099016) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate.

Molecular Properties

Compound Name4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
PubChem CID54099016
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
SMILESO=C(OCCCCc1ccccc1)C1CC2CCC(=O)N2C1=O
InChIInChI=1S/C18H21NO4/c20-16-10-9-14-12-15(17(21)19(14)16)18(22)23-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2
InChIKeyMZFMTRNQBCWVCF-UHFFFAOYSA-N
XLogP2.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
8-phenyloctyl carbamate
CID 67180735
4-phenylbutyl 2-oxopyridine-1-carboxylate
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4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate
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3-phenylpropyl 3-methylpiperidine-2-carboxylate
CID 107071149
benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101425817
3-phenylpropyl (E)-3-cyclopentylprop-2-enoate
CID 10634969
6-oxo-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 114333959

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The IUPAC name of 4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate (CID 54099016) is 4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate.
What is the SMILES notation for 4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The canonical SMILES for 4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate is O=C(OCCCCc1ccccc1)C1CC2CCC(=O)N2C1=O.
What is the InChIKey of 4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The InChIKey is MZFMTRNQBCWVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c20-16-10-9-14-12-15(17(21)19(14)16)18(22)23-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2.
What are the key properties of 4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate is sourced from PubChem (CID 54099016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).