tert-butyl 3-aminooxypyrrolidine-1-carboxylate

C9H18N2O3 — CID 19691331

IUPACtert-butyl 3-aminooxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(ON)C1
InChIInChI=1S/C9H18N2O3/c1-9(2,3)13-8(12)11-5-4-7(6-11)14-10/h7H,4-6,10H2,1-3H3
InChIKeyTXBMUODKIHDYCT-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.89
Rot. Bonds1

About tert-butyl 3-aminooxypyrrolidine-1-carboxylate

tert-butyl 3-aminooxypyrrolidine-1-carboxylate (PubChem CID 19691331) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is tert-butyl 3-aminooxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-aminooxypyrrolidine-1-carboxylate
PubChem CID19691331
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Nametert-butyl 3-aminooxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(ON)C1
InChIInChI=1S/C9H18N2O3/c1-9(2,3)13-8(12)11-5-4-7(6-11)14-10/h7H,4-6,10H2,1-3H3
InChIKeyTXBMUODKIHDYCT-UHFFFAOYSA-N
XLogP0.89
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
CID 854055
1-Boc-3-pyrrolidinol
CID 4416939
tert-Butyl (3R)-3-hydroxypyrrolidine-1-carboxylate
CID 6544479
Tert-butyl 3-acetoxypyrrolidine-1-carboxylate
CID 13466616
Tert-butyl 3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 66563850
Tert-butyl 3-[(aminooxy)methyl]pyrrolidine-1-carboxylate
CID 84126279
tert-butyl (3S)-3-(3-aminopropoxy)pyrrolidine-1-carboxylate
CID 170914007
tert-butyl (3R)-3-(3-aminopropoxy)pyrrolidine-1-carboxylate
CID 177787502
3-Trifluoromethoxy-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 75406341
tert-butyl (3R)-3-(2-fluoroethoxy)pyrrolidine-1-carboxylate
CID 86614896
(R)-1-Boc-3-(difluoromethoxy)pyrrolidine
CID 122487530
tert-butyl (3S)-3-(difluoromethoxy)pyrrolidine-1-carboxylate
CID 122487535

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminooxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-aminooxypyrrolidine-1-carboxylate (CID 19691331) is tert-butyl 3-aminooxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-aminooxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-aminooxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(ON)C1.
What is the InChIKey of tert-butyl 3-aminooxypyrrolidine-1-carboxylate?
The InChIKey is TXBMUODKIHDYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-9(2,3)13-8(12)11-5-4-7(6-11)14-10/h7H,4-6,10H2,1-3H3.
What are the key properties of tert-butyl 3-aminooxypyrrolidine-1-carboxylate?
tert-butyl 3-aminooxypyrrolidine-1-carboxylate has a molecular weight of 202.25 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-aminooxypyrrolidine-1-carboxylate is sourced from PubChem (CID 19691331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).