tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde

C11H24N2O4 — CID 171093384

IUPACtert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde
SMILESCC(C)(C)OC(N)=O.CO.O=CC1CCCN1
InChIInChI=1S/C5H11NO2.C5H9NO.CH4O/c1-5(2,3)8-4(6)7;7-4-5-2-1-3-6-5;1-2/h1-3H3,(H2,6,7);4-6H,1-3H2;2H,1H3
InChIKeyXQOBEEXCUYIEMN-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.43
Rot. Bonds1

About tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde

tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde (PubChem CID 171093384) has the molecular formula C11H24N2O4 and a molecular weight of 248.32 g/mol. Its IUPAC name is tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Nametert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde
PubChem CID171093384
Molecular FormulaC11H24N2O4
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Nametert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde
SMILESCC(C)(C)OC(N)=O.CO.O=CC1CCCN1
InChIInChI=1S/C5H11NO2.C5H9NO.CH4O/c1-5(2,3)8-4(6)7;7-4-5-2-1-3-6-5;1-2/h1-3H3,(H2,6,7);4-6H,1-3H2;2H,1H3
InChIKeyXQOBEEXCUYIEMN-UHFFFAOYSA-N
XLogP0.43
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl carbamate;(2S)-pyrrolidine-2-carboxylic acid
CID 69016089
ethane;(2R)-pyrrolidine-2-carbaldehyde
CID 177324827
tert-butyl formate;piperidine-2-carbaldehyde
CID 161184138
tert-butyl carbamate;cyclobutanol
CID 143474652
tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate
CID 125457210
tert-butyl (2R)-2-hydroxy-2-[(2R)-piperidin-2-yl]acetate
CID 86330307
(2R)-piperidine-2-carbaldehyde;hydrochloride
CID 131884313
tert-butyl carbamate;ethane;piperidine
CID 143654925
tert-butyl carbamate;methylcyclohexane
CID 143641656
tert-butyl 2-formyl-3-pyrrolidin-2-ylpropanoate
CID 23223865
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
tert-butyl carbamate;7-oxabicyclo[4.1.0]heptane
CID 174620186

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde?
The IUPAC name of tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde (CID 171093384) is tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde.
What is the SMILES notation for tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde?
The canonical SMILES for tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde is CC(C)(C)OC(N)=O.CO.O=CC1CCCN1.
What is the InChIKey of tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde?
The InChIKey is XQOBEEXCUYIEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C5H9NO.CH4O/c1-5(2,3)8-4(6)7;7-4-5-2-1-3-6-5;1-2/h1-3H3,(H2,6,7);4-6H,1-3H2;2H,1H3.
What are the key properties of tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde?
tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde has a molecular weight of 248.32 g/mol, XLogP of 0.43, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;methanol;pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 171093384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).