2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C21H36N2O5 — CID 91728408

IUPAC2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)COC(=O)C1CCCN1C(=O)C1CCCN1C(=O)OCC(C)(C)C
InChIInChI=1S/C21H36N2O5/c1-20(2,3)13-27-18(25)16-10-8-11-22(16)17(24)15-9-7-12-23(15)19(26)28-14-21(4,5)6/h15-16H,7-14H2,1-6H3
InChIKeyAJCMZHWRRYOZGP-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.21
Rot. Bonds4

About 2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 91728408) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID91728408
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Name2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)COC(=O)C1CCCN1C(=O)C1CCCN1C(=O)OCC(C)(C)C
InChIInChI=1S/C21H36N2O5/c1-20(2,3)13-27-18(25)16-10-8-11-22(16)17(24)15-9-7-12-23(15)19(26)28-14-21(4,5)6/h15-16H,7-14H2,1-6H3
InChIKeyAJCMZHWRRYOZGP-UHFFFAOYSA-N
XLogP3.21
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 91728408) is 2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is CC(C)(C)COC(=O)C1CCCN1C(=O)C1CCCN1C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is AJCMZHWRRYOZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-20(2,3)13-27-18(25)16-10-8-11-22(16)17(24)15-9-7-12-23(15)19(26)28-14-21(4,5)6/h15-16H,7-14H2,1-6H3.
What are the key properties of 2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 1-[1-(2,2-dimethylpropoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91728408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).