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

C18H28N2O6 — CID 57388009

IUPACtert-butyl (2S,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H28N2O6/c1-6-11-9-18(11,15(23)25-7-2)19-14(22)13-8-12(21)10-20(13)16(24)26-17(3,4)5/h6,11-13,21H,1,7-10H2,2-5H3,(H,19,22)/t11-,12+,13+,18-/m1/s1
InChIKeyCFFYVGARHCEYLI-OVSNFEJUSA-N
MW368.43 g/mol
LogP0.98
Rot. Bonds5

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

tert-butyl (2S,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 57388009) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID57388009
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Nametert-butyl (2S,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H28N2O6/c1-6-11-9-18(11,15(23)25-7-2)19-14(22)13-8-12(21)10-20(13)16(24)26-17(3,4)5/h6,11-13,21H,1,7-10H2,2-5H3,(H,19,22)/t11-,12+,13+,18-/m1/s1
InChIKeyCFFYVGARHCEYLI-OVSNFEJUSA-N
XLogP0.98
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 57388009) is tert-butyl (2S,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of tert-butyl (2S,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is CFFYVGARHCEYLI-OVSNFEJUSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-6-11-9-18(11,15(23)25-7-2)19-14(22)13-8-12(21)10-20(13)16(24)26-17(3,4)5/h6,11-13,21H,1,7-10H2,2-5H3,(H,19,22)/t11-,12+,13+,18-/m1/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 57388009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).