ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate

C19H27NO4 — CID 59373464

IUPACethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CCCOCc2ccccc2)CC(C)(C)NC1=O
InChIInChI=1S/C19H27NO4/c1-4-24-17(22)19(14-18(2,3)20-16(19)21)11-8-12-23-13-15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-14H2,1-3H3,(H,20,21)
InChIKeyBHPADKQJJAOWBN-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.83
Rot. Bonds8

About ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate

ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate (PubChem CID 59373464) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate
PubChem CID59373464
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nameethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CCCOCc2ccccc2)CC(C)(C)NC1=O
InChIInChI=1S/C19H27NO4/c1-4-24-17(22)19(14-18(2,3)20-16(19)21)11-8-12-23-13-15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-14H2,1-3H3,(H,20,21)
InChIKeyBHPADKQJJAOWBN-UHFFFAOYSA-N
XLogP2.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate (CID 59373464) is ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate is CCOC(=O)C1(CCCOCc2ccccc2)CC(C)(C)NC1=O.
What is the InChIKey of ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate?
The InChIKey is BHPADKQJJAOWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-4-24-17(22)19(14-18(2,3)20-16(19)21)11-8-12-23-13-15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-14H2,1-3H3,(H,20,21).
What are the key properties of ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate?
ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-2-oxo-3-(3-phenylmethoxypropyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 59373464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).