ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate

C20H24N2O5 — CID 158045703

IUPACethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
SMILES[C-]#[N+][C@@]1(C)C[C@@H](C(=O)OCC)N(C(=O)C(C)C)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O5/c1-6-25-19(24)14-10-20(4,21-5)17(22(14)18(23)12(2)3)13-7-8-15-16(9-13)27-11-26-15/h7-9,12,14,17H,6,10-11H2,1-4H3/t14-,17-,20-/m0/s1
InChIKeyUOCPVRNVNCUJAI-VHFSOBRXSA-N
MW372.42 g/mol
LogP2.95
Rot. Bonds4

About ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate

ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 158045703) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID158045703
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Nameethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
SMILES[C-]#[N+][C@@]1(C)C[C@@H](C(=O)OCC)N(C(=O)C(C)C)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O5/c1-6-25-19(24)14-10-20(4,21-5)17(22(14)18(23)12(2)3)13-7-8-15-16(9-13)27-11-26-15/h7-9,12,14,17H,6,10-11H2,1-4H3/t14-,17-,20-/m0/s1
InChIKeyUOCPVRNVNCUJAI-VHFSOBRXSA-N
XLogP2.95
TPSA69.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(3S,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione;dichloromethane;ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 159269256
ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 11460067
ethyl (2R,3R)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 101351147
(3R,6S,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2-cyclopropyl-7-isocyano-3,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 123436316
diethyl (1S,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51394789
ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate
CID 71443761
(7S,8aS)-6-(1,3-benzodioxol-5-yl)-3-benzyl-7-isocyano-2,7-dimethyl-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 123423792
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
CID 22322720
ethyl (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7123477
ethyl 6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 2921266
ethyl (4S,5S,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1042467

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate (CID 158045703) is ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate is [C-]#[N+][C@@]1(C)C[C@@H](C(=O)OCC)N(C(=O)C(C)C)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is UOCPVRNVNCUJAI-VHFSOBRXSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-6-25-19(24)14-10-20(4,21-5)17(22(14)18(23)12(2)3)13-7-8-15-16(9-13)27-11-26-15/h7-9,12,14,17H,6,10-11H2,1-4H3/t14-,17-,20-/m0/s1.
What are the key properties of ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,5S)-5-(1,3-benzodioxol-5-yl)-4-isocyano-4-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 158045703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).