1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C25H44N2O6 — CID 70676407

IUPAC1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCC[C@H]1O[C@@H]1C(OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C25H44N2O6/c1-8-9-10-11-12-15-18-19(31-18)20(21(28)26-24(2,3)4)32-22(29)17-14-13-16-27(17)23(30)33-25(5,6)7/h17-20H,8-16H2,1-7H3,(H,26,28)/t17-,18+,19-,20?/m0/s1
InChIKeyKMRWXBCFRLDGCG-COHPWVSRSA-N
MW468.64 g/mol
LogP4.34
Rot. Bonds10

About 1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 70676407) has the molecular formula C25H44N2O6 and a molecular weight of 468.64 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID70676407
Molecular FormulaC25H44N2O6
Molecular Weight468.64 g/mol
Exact Mass468.32
IUPAC Name1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCC[C@H]1O[C@@H]1C(OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C25H44N2O6/c1-8-9-10-11-12-15-18-19(31-18)20(21(28)26-24(2,3)4)32-22(29)17-14-13-16-27(17)23(30)33-25(5,6)7/h17-20H,8-16H2,1-7H3,(H,26,28)/t17-,18+,19-,20?/m0/s1
InChIKeyKMRWXBCFRLDGCG-COHPWVSRSA-N
XLogP4.34
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 70676407) is 1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is CCCCCCC[C@H]1O[C@@H]1C(OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is KMRWXBCFRLDGCG-COHPWVSRSA-N. The full InChI is InChI=1S/C25H44N2O6/c1-8-9-10-11-12-15-18-19(31-18)20(21(28)26-24(2,3)4)32-22(29)17-14-13-16-27(17)23(30)33-25(5,6)7/h17-20H,8-16H2,1-7H3,(H,26,28)/t17-,18+,19-,20?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 468.64 g/mol, XLogP of 4.34, 10 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-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 70676407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).