1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate

C15H25NO7 — CID 171733116

IUPAC1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate
SMILESCCOC(=O)C1(CO)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO7/c1-6-22-12(19)15(9-17)7-10(11(18)21-5)16(8-15)13(20)23-14(2,3)4/h10,17H,6-9H2,1-5H3/t10-,15?/m0/s1
InChIKeyBZIZDNRWRWIVQF-MYHCZTBNSA-N
MW331.37 g/mol
LogP0.71
Rot. Bonds4

About 1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate

1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate (PubChem CID 171733116) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate
PubChem CID171733116
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate
SMILESCCOC(=O)C1(CO)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO7/c1-6-22-12(19)15(9-17)7-10(11(18)21-5)16(8-15)13(20)23-14(2,3)4/h10,17H,6-9H2,1-5H3/t10-,15?/m0/s1
InChIKeyBZIZDNRWRWIVQF-MYHCZTBNSA-N
XLogP0.71
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 ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate (CID 171733116) is 1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate is CCOC(=O)C1(CO)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate?
The InChIKey is BZIZDNRWRWIVQF-MYHCZTBNSA-N. The full InChI is InChI=1S/C15H25NO7/c1-6-22-12(19)15(9-17)7-10(11(18)21-5)16(8-15)13(20)23-14(2,3)4/h10,17H,6-9H2,1-5H3/t10-,15?/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate?
1-O-tert-butyl 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate has a molecular weight of 331.37 g/mol, XLogP of 0.71, 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 4-O-ethyl 2-O-methyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2,4-tricarboxylate is sourced from PubChem (CID 171733116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).