tert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate

C18H34N3O4+ — CID 57260908

IUPACtert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C(C)(C)C)C[C@@H](N2CCOCC2)C[C@H]1C(N)=O
InChIInChI=1S/C18H33N3O4/c1-17(2,3)21(16(23)25-18(4,5)6)12-13(11-14(21)15(19)22)20-7-9-24-10-8-20/h13-14H,7-12H2,1-6H3,(H-,19,22)/p+1/t13-,14-,21?/m0/s1
InChIKeyLTWGPPJGSAKIME-CFMHULJUSA-O
MW356.49 g/mol
LogP1.50
Rot. Bonds2

About tert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate

tert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate (PubChem CID 57260908) has the molecular formula C18H34N3O4+ and a molecular weight of 356.49 g/mol. Its IUPAC name is tert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate
PubChem CID57260908
Molecular FormulaC18H34N3O4+
Molecular Weight356.49 g/mol
Exact Mass356.25
IUPAC Nametert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C(C)(C)C)C[C@@H](N2CCOCC2)C[C@H]1C(N)=O
InChIInChI=1S/C18H33N3O4/c1-17(2,3)21(16(23)25-18(4,5)6)12-13(11-14(21)15(19)22)20-7-9-24-10-8-20/h13-14H,7-12H2,1-6H3,(H-,19,22)/p+1/t13-,14-,21?/m0/s1
InChIKeyLTWGPPJGSAKIME-CFMHULJUSA-O
XLogP1.50
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.50
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 tert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate (CID 57260908) is tert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1(C(C)(C)C)C[C@@H](N2CCOCC2)C[C@H]1C(N)=O.
What is the InChIKey of tert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is LTWGPPJGSAKIME-CFMHULJUSA-O. The full InChI is InChI=1S/C18H33N3O4/c1-17(2,3)21(16(23)25-18(4,5)6)12-13(11-14(21)15(19)22)20-7-9-24-10-8-20/h13-14H,7-12H2,1-6H3,(H-,19,22)/p+1/t13-,14-,21?/m0/s1.
What are the key properties of tert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate?
tert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 356.49 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-1-tert-butyl-2-carbamoyl-4-morpholin-4-ylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57260908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).