(2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate

C15H28N2O4 — CID 68852977

IUPAC(2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)C(=O)OC[C@H]1C[C@@H](N)C[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-14(2,3)12(18)21-9-11-7-10(16)8-17(11,13(19)20)15(4,5)6/h10-11H,7-9,16H2,1-6H3/t10-,11-,17?/m1/s1
InChIKeyUZEJUTNLOBHHEX-CSKHJBKKSA-N
MW300.40 g/mol
LogP0.63
Rot. Bonds2

About (2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate

(2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate (PubChem CID 68852977) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate
PubChem CID68852977
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name(2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)C(=O)OC[C@H]1C[C@@H](N)C[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-14(2,3)12(18)21-9-11-7-10(16)8-17(11,13(19)20)15(4,5)6/h10-11H,7-9,16H2,1-6H3/t10-,11-,17?/m1/s1
InChIKeyUZEJUTNLOBHHEX-CSKHJBKKSA-N
XLogP0.63
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate (CID 68852977) is (2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate is CC(C)(C)C(=O)OC[C@H]1C[C@@H](N)C[N+]1(C(=O)[O-])C(C)(C)C.
What is the InChIKey of (2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate?
The InChIKey is UZEJUTNLOBHHEX-CSKHJBKKSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-14(2,3)12(18)21-9-11-7-10(16)8-17(11,13(19)20)15(4,5)6/h10-11H,7-9,16H2,1-6H3/t10-,11-,17?/m1/s1.
What are the key properties of (2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate?
(2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-amino-1-tert-butyl-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 68852977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).