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

C20H32N2O5 — CID 59344660

IUPACtert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](CC)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H32N2O5/c1-7-13-10-15(22(12-13)18(25)27-19(4,5)6)16(23)21-20(11-14(20)8-2)17(24)26-9-3/h8,13-15H,2,7,9-12H2,1,3-6H3,(H,21,23)/t13-,14-,15+,20-/m1/s1
InChIKeyYUNKUUWWNYWESC-GXNBUGAJSA-N
MW380.49 g/mol
LogP2.65
Rot. Bonds6

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

tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate (PubChem CID 59344660) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate
PubChem CID59344660
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Nametert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](CC)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H32N2O5/c1-7-13-10-15(22(12-13)18(25)27-19(4,5)6)16(23)21-20(11-14(20)8-2)17(24)26-9-3/h8,13-15H,2,7,9-12H2,1,3-6H3,(H,21,23)/t13-,14-,15+,20-/m1/s1
InChIKeyYUNKUUWWNYWESC-GXNBUGAJSA-N
XLogP2.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.65
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-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate (CID 59344660) is tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](CC)CN1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate?
The InChIKey is YUNKUUWWNYWESC-GXNBUGAJSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-7-13-10-15(22(12-13)18(25)27-19(4,5)6)16(23)21-20(11-14(20)8-2)17(24)26-9-3/h8,13-15H,2,7,9-12H2,1,3-6H3,(H,21,23)/t13-,14-,15+,20-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 2.65, 6 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-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59344660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).