tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate

C11H20N2O4 — CID 58984915

IUPACtert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1C[C@@H](/C=N/O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(14)13-7-9(16-4)5-8(13)6-12-15/h6,8-9,15H,5,7H2,1-4H3/b12-6+/t8-,9-/m0/s1
InChIKeyLCYRVANQEPZYTI-WSAQVDGISA-N
MW244.29 g/mol
LogP1.47
Rot. Bonds2

About tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 58984915) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate
PubChem CID58984915
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Nametert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1C[C@@H](/C=N/O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(14)13-7-9(16-4)5-8(13)6-12-15/h6,8-9,15H,5,7H2,1-4H3/b12-6+/t8-,9-/m0/s1
InChIKeyLCYRVANQEPZYTI-WSAQVDGISA-N
XLogP1.47
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 124652560
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 174342667
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
CID 77452832
2-[(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 146155270
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
tert-butyl (4R)-4-methoxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126608604
tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 70229386
tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 158699329
tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 70229456
tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560336

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate (CID 58984915) is tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1C[C@@H](/C=N/O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is LCYRVANQEPZYTI-WSAQVDGISA-N. The full InChI is InChI=1S/C11H20N2O4/c1-11(2,3)17-10(14)13-7-9(16-4)5-8(13)6-12-15/h6,8-9,15H,5,7H2,1-4H3/b12-6+/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58984915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).