3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

C21H29NO4 — CID 23555949

IUPAC3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C21H29NO4/c1-4-21(2,3)18(23)19(24)22-14-8-13-17(22)20(25)26-15-9-12-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3
InChIKeyNDOQQTZEXVGVQK-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.16
Rot. Bonds8

About 3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (PubChem CID 23555949) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
PubChem CID23555949
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C21H29NO4/c1-4-21(2,3)18(23)19(24)22-14-8-13-17(22)20(25)26-15-9-12-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3
InChIKeyNDOQQTZEXVGVQK-UHFFFAOYSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate (CID 23555949) is 3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
The InChIKey is NDOQQTZEXVGVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-4-21(2,3)18(23)19(24)22-14-8-13-17(22)20(25)26-15-9-12-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3.
What are the key properties of 3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate?
3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 23555949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).