tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate

C11H20N2O4 — CID 87788589

IUPACtert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate
SMILESCC(C)(C)OC(CON1CCC[C@H]1C=O)=NO
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(12-15)8-16-13-6-4-5-9(13)7-14/h7,9,15H,4-6,8H2,1-3H3/t9-/m0/s1
InChIKeySUQNBXHPCBJNBU-VIFPVBQESA-N
MW244.29 g/mol
LogP1.18
Rot. Bonds4

About tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate

tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate (PubChem CID 87788589) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate
PubChem CID87788589
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Nametert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate
SMILESCC(C)(C)OC(CON1CCC[C@H]1C=O)=NO
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(12-15)8-16-13-6-4-5-9(13)7-14/h7,9,15H,4-6,8H2,1-3H3/t9-/m0/s1
InChIKeySUQNBXHPCBJNBU-VIFPVBQESA-N
XLogP1.18
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate
CID 168880403
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl 2-(2-formylpyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 18699591
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477
tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
CID 160782701
(2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde
CID 118215927
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 3063137
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate?
The IUPAC name of tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate (CID 87788589) is tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate?
The canonical SMILES for tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate is CC(C)(C)OC(CON1CCC[C@H]1C=O)=NO.
What is the InChIKey of tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate?
The InChIKey is SUQNBXHPCBJNBU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O4/c1-11(2,3)17-10(12-15)8-16-13-6-4-5-9(13)7-14/h7,9,15H,4-6,8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate?
tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate has a molecular weight of 244.29 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-formylpyrrolidin-1-yl]oxy-N-hydroxyethanimidate is sourced from PubChem (CID 87788589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).