tert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate

C19H33N3O4 — CID 155905518

IUPACtert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]1(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C19H33N3O4/c1-9-10-14-11-22(16(25)26-18(6,7)8)12-19(14,20-13(2)23)15(24)21-17(3,4)5/h9,14H,1,10-12H2,2-8H3,(H,20,23)(H,21,24)/t14-,19-/m1/s1
InChIKeyPSNFRMXIQNDKLS-AUUYWEPGSA-N
MW367.49 g/mol
LogP2.22
Rot. Bonds4

About tert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 155905518) has the molecular formula C19H33N3O4 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID155905518
Molecular FormulaC19H33N3O4
Molecular Weight367.49 g/mol
Exact Mass367.25
IUPAC Nametert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]1(NC(C)=O)C(=O)NC(C)(C)C
InChIInChI=1S/C19H33N3O4/c1-9-10-14-11-22(16(25)26-18(6,7)8)12-19(14,20-13(2)23)15(24)21-17(3,4)5/h9,14H,1,10-12H2,2-8H3,(H,20,23)(H,21,24)/t14-,19-/m1/s1
InChIKeyPSNFRMXIQNDKLS-AUUYWEPGSA-N
XLogP2.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate (CID 155905518) is tert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]1(NC(C)=O)C(=O)NC(C)(C)C.
What is the InChIKey of tert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is PSNFRMXIQNDKLS-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H33N3O4/c1-9-10-14-11-22(16(25)26-18(6,7)8)12-19(14,20-13(2)23)15(24)21-17(3,4)5/h9,14H,1,10-12H2,2-8H3,(H,20,23)(H,21,24)/t14-,19-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-acetamido-3-(tert-butylcarbamoyl)-4-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 155905518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).