tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate

C19H30N2O5 — CID 59344618

IUPACtert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H30N2O5/c1-7-13-10-19(13,16(23)25-8-2)20-15(22)14-9-12(3)11-21(14)17(24)26-18(4,5)6/h7,12-14H,1,8-11H2,2-6H3,(H,20,22)/t12-,13?,14+,19?/m1/s1
InChIKeyRWAHMDXHGWVQSG-GWMLXNDSSA-N
MW366.46 g/mol
LogP2.26
Rot. Bonds5

About tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 59344618) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
PubChem CID59344618
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Nametert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H30N2O5/c1-7-13-10-19(13,16(23)25-8-2)20-15(22)14-9-12(3)11-21(14)17(24)26-18(4,5)6/h7,12-14H,1,8-11H2,2-6H3,(H,20,22)/t12-,13?,14+,19?/m1/s1
InChIKeyRWAHMDXHGWVQSG-GWMLXNDSSA-N
XLogP2.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate (CID 59344618) is tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is RWAHMDXHGWVQSG-GWMLXNDSSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-7-13-10-19(13,16(23)25-8-2)20-15(22)14-9-12(3)11-21(14)17(24)26-18(4,5)6/h7,12-14H,1,8-11H2,2-6H3,(H,20,22)/t12-,13?,14+,19?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59344618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).