1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C21H35NO4 — CID 130440989

IUPAC1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCCC1CCC2(C)C1C2(C)C
InChIInChI=1S/C21H35NO4/c1-19(2,3)26-18(24)22-12-7-8-15(22)17(23)25-13-10-14-9-11-21(6)16(14)20(21,4)5/h14-16H,7-13H2,1-6H3/t14?,15-,16?,21?/m0/s1
InChIKeyYFWBHEPHYGOGER-BPCGUGIJSA-N
MW365.51 g/mol
LogP4.39
Rot. Bonds4

About 1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 130440989) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID130440989
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCCC1CCC2(C)C1C2(C)C
InChIInChI=1S/C21H35NO4/c1-19(2,3)26-18(24)22-12-7-8-15(22)17(23)25-13-10-14-9-11-21(6)16(14)20(21,4)5/h14-16H,7-13H2,1-6H3/t14?,15-,16?,21?/m0/s1
InChIKeyYFWBHEPHYGOGER-BPCGUGIJSA-N
XLogP4.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 130440989) is 1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCCC1CCC2(C)C1C2(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is YFWBHEPHYGOGER-BPCGUGIJSA-N. The full InChI is InChI=1S/C21H35NO4/c1-19(2,3)26-18(24)22-12-7-8-15(22)17(23)25-13-10-14-9-11-21(6)16(14)20(21,4)5/h14-16H,7-13H2,1-6H3/t14?,15-,16?,21?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 365.51 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 130440989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).