1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate

C20H29NO5 — CID 113345952

IUPAC1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CCCOc2ccccc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO5/c1-19(2,3)26-18(23)21-14-8-12-20(21,17(22)24-4)13-9-15-25-16-10-6-5-7-11-16/h5-7,10-11H,8-9,12-15H2,1-4H3
InChIKeyQJJCUIVVXGDNEB-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.79
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 113345952) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
PubChem CID113345952
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(CCCOc2ccccc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO5/c1-19(2,3)26-18(23)21-14-8-12-20(21,17(22)24-4)13-9-15-25-16-10-6-5-7-11-16/h5-7,10-11H,8-9,12-15H2,1-4H3
InChIKeyQJJCUIVVXGDNEB-UHFFFAOYSA-N
XLogP3.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate (CID 113345952) is 1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1(CCCOc2ccccc2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is QJJCUIVVXGDNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-19(2,3)26-18(23)21-14-8-12-20(21,17(22)24-4)13-9-15-25-16-10-6-5-7-11-16/h5-7,10-11H,8-9,12-15H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 363.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 113345952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).