tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate

C12H20N2O4 — CID 172987938

IUPACtert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)/C=N/O)C1
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)14-5-4-9(8-14)6-10(15)7-13-17/h7,9,17H,4-6,8H2,1-3H3/b13-7+
InChIKeyZZUZZAYVOBIZCB-NTUHNPAUSA-N
MW256.30 g/mol
LogP1.66
Rot. Bonds3

About tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 172987938) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID172987938
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nametert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)/C=N/O)C1
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)14-5-4-9(8-14)6-10(15)7-13-17/h7,9,17H,4-6,8H2,1-3H3/b13-7+
InChIKeyZZUZZAYVOBIZCB-NTUHNPAUSA-N
XLogP1.66
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.66
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 (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]pyrrolidine-1-carboxylate
CID 122237136
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
CID 35549272
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 22184663
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate (CID 172987938) is tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)/C=N/O)C1.
What is the InChIKey of tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is ZZUZZAYVOBIZCB-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(2,3)18-11(16)14-5-4-9(8-14)6-10(15)7-13-17/h7,9,17H,4-6,8H2,1-3H3/b13-7+.
What are the key properties of tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 172987938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).