tert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate

C11H21N3O3 — CID 86604854

IUPACtert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate
SMILESCON=C1CNCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)13-6-8-5-12-7-9(8)14-16-4/h8,12H,5-7H2,1-4H3,(H,13,15)
InChIKeyMFWHDHGACXBELH-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.73
Rot. Bonds3

About tert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate

tert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate (PubChem CID 86604854) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is tert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate
PubChem CID86604854
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Nametert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate
SMILESCON=C1CNCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)13-6-8-5-12-7-9(8)14-16-4/h8,12H,5-7H2,1-4H3,(H,13,15)
InChIKeyMFWHDHGACXBELH-UHFFFAOYSA-N
XLogP0.73
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate (CID 86604854) is tert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate is CON=C1CNCC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate?
The InChIKey is MFWHDHGACXBELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-11(2,3)17-10(15)13-6-8-5-12-7-9(8)14-16-4/h8,12H,5-7H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate?
tert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate has a molecular weight of 243.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-methoxyiminopyrrolidin-3-yl)methyl]carbamate is sourced from PubChem (CID 86604854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).