3-butan-2-ylpyrrolidine-1-carbaldehyde

C9H17NO — CID 143846551

IUPAC3-butan-2-ylpyrrolidine-1-carbaldehyde
SMILESCCC(C)C1CCN(C=O)C1
InChIInChI=1S/C9H17NO/c1-3-8(2)9-4-5-10(6-9)7-11/h7-9H,3-6H2,1-2H3
InChIKeyNEORRAMYNCCGGL-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.51
Rot. Bonds3

About 3-butan-2-ylpyrrolidine-1-carbaldehyde

3-butan-2-ylpyrrolidine-1-carbaldehyde (PubChem CID 143846551) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-butan-2-ylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-butan-2-ylpyrrolidine-1-carbaldehyde
PubChem CID143846551
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-butan-2-ylpyrrolidine-1-carbaldehyde
SMILESCCC(C)C1CCN(C=O)C1
InChIInChI=1S/C9H17NO/c1-3-8(2)9-4-5-10(6-9)7-11/h7-9H,3-6H2,1-2H3
InChIKeyNEORRAMYNCCGGL-UHFFFAOYSA-N
XLogP1.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-ylpiperidine-1-carbaldehyde
CID 45083861
4-propan-2-ylazepane-1-carbaldehyde
CID 64991796
4-butan-2-yl-1-hydroxypiperidine
CID 59870205
(3S)-3-fluoropyrrolidine-1-carbaldehyde
CID 118450648
1-(benzenesulfonyl)-3-butan-2-ylpyrrolidine
CID 134383141
methyl 3-butan-2-ylpiperidine-1-carboxylate
CID 171824675
(Z)-3-chloro-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;3-propan-2-ylpyrrolidine-1-carbaldehyde
CID 178147981
3-methyl-6-propan-2-ylazepane-1-carbaldehyde
CID 174874844
3-hydroxypyrrolidine-1-carbaldehyde
CID 14456871
4-[(2R)-butan-2-yl]piperazine-1-carbaldehyde
CID 89260021
3-(hydroxymethyl)pyrrolidine-1-carbaldehyde
CID 62372559
butan-2-ylcyclopentane;ethane
CID 143236269

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylpyrrolidine-1-carbaldehyde?
The IUPAC name of 3-butan-2-ylpyrrolidine-1-carbaldehyde (CID 143846551) is 3-butan-2-ylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-butan-2-ylpyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-butan-2-ylpyrrolidine-1-carbaldehyde is CCC(C)C1CCN(C=O)C1.
What is the InChIKey of 3-butan-2-ylpyrrolidine-1-carbaldehyde?
The InChIKey is NEORRAMYNCCGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-8(2)9-4-5-10(6-9)7-11/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-butan-2-ylpyrrolidine-1-carbaldehyde?
3-butan-2-ylpyrrolidine-1-carbaldehyde has a molecular weight of 155.24 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 143846551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).