1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate

C22H39NO4 — CID 131968713

IUPAC1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate
SMILESCC(CC1CCC(C)(C)C1(C)C)OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO4/c1-15(14-16-11-12-21(5,6)22(16,7)8)26-18(24)17-10-9-13-23(17)19(25)27-20(2,3)4/h15-17H,9-14H2,1-8H3
InChIKeyALVOHKSMOYKGFI-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.17
Rot. Bonds4

About 1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate (PubChem CID 131968713) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate
PubChem CID131968713
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate
SMILESCC(CC1CCC(C)(C)C1(C)C)OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO4/c1-15(14-16-11-12-21(5,6)22(16,7)8)26-18(24)17-10-9-13-23(17)19(25)27-20(2,3)4/h15-17H,9-14H2,1-8H3
InChIKeyALVOHKSMOYKGFI-UHFFFAOYSA-N
XLogP5.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.17
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-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate (CID 131968713) is 1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate is CC(CC1CCC(C)(C)C1(C)C)OC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate?
The InChIKey is ALVOHKSMOYKGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO4/c1-15(14-16-11-12-21(5,6)22(16,7)8)26-18(24)17-10-9-13-23(17)19(25)27-20(2,3)4/h15-17H,9-14H2,1-8H3.
What are the key properties of 1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 381.56 g/mol, XLogP of 5.17, 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-[1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 131968713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).