tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate

C18H28N2O5 — CID 23726710

IUPACtert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCN(CC(=O)OC)C(=O)[C@@H]1[C@@H](C=C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5/c1-7-10-19(12-14(21)24-6)16(22)15-13(8-2)9-11-20(15)17(23)25-18(3,4)5/h7-8,13,15H,1-2,9-12H2,3-6H3/t13-,15-/m0/s1
InChIKeyNEAYWRWCMAOWON-ZFWWWQNUSA-N
MW352.43 g/mol
LogP1.99
Rot. Bonds6

About tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 23726710) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID23726710
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Nametert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCN(CC(=O)OC)C(=O)[C@@H]1[C@@H](C=C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5/c1-7-10-19(12-14(21)24-6)16(22)15-13(8-2)9-11-20(15)17(23)25-18(3,4)5/h7-8,13,15H,1-2,9-12H2,3-6H3/t13-,15-/m0/s1
InChIKeyNEAYWRWCMAOWON-ZFWWWQNUSA-N
XLogP1.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
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,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate (CID 23726710) is tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate is C=CCN(CC(=O)OC)C(=O)[C@@H]1[C@@H](C=C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NEAYWRWCMAOWON-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-7-10-19(12-14(21)24-6)16(22)15-13(8-2)9-11-20(15)17(23)25-18(3,4)5/h7-8,13,15H,1-2,9-12H2,3-6H3/t13-,15-/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-prop-2-enylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23726710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).