tert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate

C22H29NO5 — CID 100983283

IUPACtert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate
SMILESC=C[C@@H](c1ccc2c(c1)OCO2)[C@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO5/c1-6-16(15-9-10-18-19(12-15)27-13-26-18)14(2)20(24)23-11-7-8-17(23)21(25)28-22(3,4)5/h6,9-10,12,14,16-17H,1,7-8,11,13H2,2-5H3/t14-,16+,17-/m0/s1
InChIKeySQGHURWGWWFVEE-UAGQMJEPSA-N
MW387.48 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate (PubChem CID 100983283) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate
PubChem CID100983283
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Nametert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate
SMILESC=C[C@@H](c1ccc2c(c1)OCO2)[C@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO5/c1-6-16(15-9-10-18-19(12-15)27-13-26-18)14(2)20(24)23-11-7-8-17(23)21(25)28-22(3,4)5/h6,9-10,12,14,16-17H,1,7-8,11,13H2,2-5H3/t14-,16+,17-/m0/s1
InChIKeySQGHURWGWWFVEE-UAGQMJEPSA-N
XLogP3.65
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.65
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)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate (CID 100983283) is tert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate is C=C[C@@H](c1ccc2c(c1)OCO2)[C@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is SQGHURWGWWFVEE-UAGQMJEPSA-N. The full InChI is InChI=1S/C22H29NO5/c1-6-16(15-9-10-18-19(12-15)27-13-26-18)14(2)20(24)23-11-7-8-17(23)21(25)28-22(3,4)5/h6,9-10,12,14,16-17H,1,7-8,11,13H2,2-5H3/t14-,16+,17-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 100983283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).