2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate

C17H28N2O6 — CID 70072161

IUPAC2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate
SMILESC=CCOC1CN(C(=O)[C@H](C)N)[C@@](C(=O)OC)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N2O6/c1-7-8-24-12-9-17(14(21)23-6,15(22)25-16(3,4)5)19(10-12)13(20)11(2)18/h7,11-12H,1,8-10,18H2,2-6H3/t11-,12?,17-/m0/s1
InChIKeyJISBXECUXLLXHJ-HSLAMFCZSA-N
MW356.42 g/mol
LogP0.39
Rot. Bonds6

About 2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate

2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate (PubChem CID 70072161) has the molecular formula C17H28N2O6 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate
PubChem CID70072161
Molecular FormulaC17H28N2O6
Molecular Weight356.42 g/mol
Exact Mass356.19
IUPAC Name2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate
SMILESC=CCOC1CN(C(=O)[C@H](C)N)[C@@](C(=O)OC)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N2O6/c1-7-8-24-12-9-17(14(21)23-6,15(22)25-16(3,4)5)19(10-12)13(20)11(2)18/h7,11-12H,1,8-10,18H2,2-6H3/t11-,12?,17-/m0/s1
InChIKeyJISBXECUXLLXHJ-HSLAMFCZSA-N
XLogP0.39
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 66593351
(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid
CID 70052503
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
(2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid
CID 67431243
tert-butyl 1,3-diaminocyclobutane-1-carboxylate
CID 141497199
4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
CID 126573329
cis-tert-butyl (1S,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
CID 68578844
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
CID 14661831
tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 57019319
(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170756263
tert-butyl 2-(2-aminopropyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 84708274

Frequently Asked Questions

What is the IUPAC name of 2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate?
The IUPAC name of 2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate (CID 70072161) is 2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for 2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate?
The canonical SMILES for 2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate is C=CCOC1CN(C(=O)[C@H](C)N)[C@@](C(=O)OC)(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate?
The InChIKey is JISBXECUXLLXHJ-HSLAMFCZSA-N. The full InChI is InChI=1S/C17H28N2O6/c1-7-8-24-12-9-17(14(21)23-6,15(22)25-16(3,4)5)19(10-12)13(20)11(2)18/h7,11-12H,1,8-10,18H2,2-6H3/t11-,12?,17-/m0/s1.
What are the key properties of 2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate?
2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate has a molecular weight of 356.42 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O'-tert-butyl 2-O-methyl (2S)-1-[(2S)-2-aminopropanoyl]-4-prop-2-enoxypyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 70072161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).