1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate

C14H22N2O5 — CID 11044726

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](CC#N)C(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O5/c1-5-20-12(18)10-8-9(6-7-15)11(17)16(10)13(19)21-14(2,3)4/h9-11,17H,5-6,8H2,1-4H3/t9-,10+,11?/m1/s1
InChIKeyANVHITAGTOOEKE-JKIOLJMWSA-N
MW298.34 g/mol
LogP1.41
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 11044726) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID11044726
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](CC#N)C(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O5/c1-5-20-12(18)10-8-9(6-7-15)11(17)16(10)13(19)21-14(2,3)4/h9-11,17H,5-6,8H2,1-4H3/t9-,10+,11?/m1/s1
InChIKeyANVHITAGTOOEKE-JKIOLJMWSA-N
XLogP1.41
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate (CID 11044726) is 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@@H](CC#N)C(O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is ANVHITAGTOOEKE-JKIOLJMWSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-5-20-12(18)10-8-9(6-7-15)11(17)16(10)13(19)21-14(2,3)4/h9-11,17H,5-6,8H2,1-4H3/t9-,10+,11?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-(cyanomethyl)-5-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11044726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).