1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate

C15H25NO7 — CID 587679

IUPAC1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO7/c1-6-21-11(18)15(12(19)22-7-2)9-8-10(17)16(15)13(20)23-14(3,4)5/h10,17H,6-9H2,1-5H3
InChIKeyOEXKWEMWGTVYDJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.20
Rot. Bonds4

About 1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate

1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate (PubChem CID 587679) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate
PubChem CID587679
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO7/c1-6-21-11(18)15(12(19)22-7-2)9-8-10(17)16(15)13(20)23-14(3,4)5/h10,17H,6-9H2,1-5H3
InChIKeyOEXKWEMWGTVYDJ-UHFFFAOYSA-N
XLogP1.20
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2-Pyrrolidinedicarboxylic acid, 4-(methoxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
CID 69672059
1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-(hydroxymethyl)-1,2-pyrrolidinedicarboxylate
CID 69675038
(2R)-1-tert-butoxycarbonyl-2-(hydroxymethyl)pyrrolidine-2-carboxylic acid
CID 11299565
1,2-Pyrrolidinedicarboxylic acid, 4-(hydroxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
CID 53740272
1-Tert-butyl 2-methyl 2-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 90329951
1-((Tert-butoxy)carbonyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 122163298
N-boc-5-hydroxy-l-proline
CID 10751976
(2S)-1-tert-Butyl 2-ethyl 5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-tert-Butyl 2-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10944689
1,2-Pyrrolidinedicarboxylic acid, 3-hydroxy-, 1-(1,1-dimethylethyl) 2-methyl ester, (2R,3S)-rel-
CID 10988545
1-tert-Butyl 2-methyl (2R,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 11075706
1-tert-butyl 2-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 14729253

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate (CID 587679) is 1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate?
The InChIKey is OEXKWEMWGTVYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO7/c1-6-21-11(18)15(12(19)22-7-2)9-8-10(17)16(15)13(20)23-14(3,4)5/h10,17H,6-9H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate?
1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,2-O'-diethyl 5-hydroxypyrrolidine-1,2,2-tricarboxylate is sourced from PubChem (CID 587679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).