1,4-dimethylpyrrolidine-3-carbaldehyde

C7H13NO — CID 18713546

IUPAC1,4-dimethylpyrrolidine-3-carbaldehyde
SMILESCC1CN(C)CC1C=O
InChIInChI=1S/C7H13NO/c1-6-3-8(2)4-7(6)5-9/h5-7H,3-4H2,1-2H3
InChIKeyJGRCXUWZIJNLPL-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.38
Rot. Bonds1

About 1,4-dimethylpyrrolidine-3-carbaldehyde

1,4-dimethylpyrrolidine-3-carbaldehyde (PubChem CID 18713546) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1,4-dimethylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1,4-dimethylpyrrolidine-3-carbaldehyde
PubChem CID18713546
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1,4-dimethylpyrrolidine-3-carbaldehyde
SMILESCC1CN(C)CC1C=O
InChIInChI=1S/C7H13NO/c1-6-3-8(2)4-7(6)5-9/h5-7H,3-4H2,1-2H3
InChIKeyJGRCXUWZIJNLPL-UHFFFAOYSA-N
XLogP0.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1,3,4-trimethylpyrrolidine
CID 58622802
4-(diethylaminomethyl)-1-methylpyrrolidine-3-carbaldehyde
CID 18723532
1,3-dimethyl-4-nitrosopyrrolidine
CID 90894127
2,3-dimethylcyclobutane-1-carbaldehyde
CID 54074602
ethane;3-(fluoromethyl)-1,4-dimethylpyrrolidine
CID 142151955
ethane;(3S,4R)-3-fluoro-1,4-dimethylpyrrolidine
CID 170715036
tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate
CID 134459183
(1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 7077317
N,1,4-trimethylpyrrolidin-3-amine
CID 123430116
(3S,4S)-3-methoxy-1,4-dimethylpyrrolidine
CID 139364384
methoxymethane;(2S)-2-methylcyclohexane-1-carbaldehyde
CID 142164429
1,3,4-trimethyl-5-propylpiperidine
CID 166940604

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpyrrolidine-3-carbaldehyde?
The IUPAC name of 1,4-dimethylpyrrolidine-3-carbaldehyde (CID 18713546) is 1,4-dimethylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1,4-dimethylpyrrolidine-3-carbaldehyde?
The canonical SMILES for 1,4-dimethylpyrrolidine-3-carbaldehyde is CC1CN(C)CC1C=O.
What is the InChIKey of 1,4-dimethylpyrrolidine-3-carbaldehyde?
The InChIKey is JGRCXUWZIJNLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-6-3-8(2)4-7(6)5-9/h5-7H,3-4H2,1-2H3.
What are the key properties of 1,4-dimethylpyrrolidine-3-carbaldehyde?
1,4-dimethylpyrrolidine-3-carbaldehyde has a molecular weight of 127.19 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 18713546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).