2-tert-butylpyrrolidine-1-carbaldehyde

C9H17NO — CID 88935056

IUPAC2-tert-butylpyrrolidine-1-carbaldehyde
SMILESCC(C)(C)C1CCCN1C=O
InChIInChI=1S/C9H17NO/c1-9(2,3)8-5-4-6-10(8)7-11/h7-8H,4-6H2,1-3H3
InChIKeyWLVLYJHROUNLKE-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.65
Rot. Bonds1

About 2-tert-butylpyrrolidine-1-carbaldehyde

2-tert-butylpyrrolidine-1-carbaldehyde (PubChem CID 88935056) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-tert-butylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-tert-butylpyrrolidine-1-carbaldehyde
PubChem CID88935056
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-tert-butylpyrrolidine-1-carbaldehyde
SMILESCC(C)(C)C1CCCN1C=O
InChIInChI=1S/C9H17NO/c1-9(2,3)8-5-4-6-10(8)7-11/h7-8H,4-6H2,1-3H3
InChIKeyWLVLYJHROUNLKE-UHFFFAOYSA-N
XLogP1.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylpyrrolidine-1-carbaldehyde?
The IUPAC name of 2-tert-butylpyrrolidine-1-carbaldehyde (CID 88935056) is 2-tert-butylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-tert-butylpyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-tert-butylpyrrolidine-1-carbaldehyde is CC(C)(C)C1CCCN1C=O.
What is the InChIKey of 2-tert-butylpyrrolidine-1-carbaldehyde?
The InChIKey is WLVLYJHROUNLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-9(2,3)8-5-4-6-10(8)7-11/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-tert-butylpyrrolidine-1-carbaldehyde?
2-tert-butylpyrrolidine-1-carbaldehyde has a molecular weight of 155.24 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 88935056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).