(3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde

C10H19NO — CID 172579665

IUPAC(3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde
SMILESCC(C)[C@@H]1C(C=O)N(C)C[C@@H]1C
InChIInChI=1S/C10H19NO/c1-7(2)10-8(3)5-11(4)9(10)6-12/h6-10H,5H2,1-4H3/t8-,9?,10-/m0/s1
InChIKeyFAZTXEUYYUAWBW-SMILAEQMSA-N
MW169.27 g/mol
LogP1.41
Rot. Bonds2

About (3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde

(3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde (PubChem CID 172579665) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is (3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde
PubChem CID172579665
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name(3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde
SMILESCC(C)[C@@H]1C(C=O)N(C)C[C@@H]1C
InChIInChI=1S/C10H19NO/c1-7(2)10-8(3)5-11(4)9(10)6-12/h6-10H,5H2,1-4H3/t8-,9?,10-/m0/s1
InChIKeyFAZTXEUYYUAWBW-SMILAEQMSA-N
XLogP1.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.41
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

1,2,4-trimethyl-3-propan-2-ylpyrrolidine
CID 170106865
3,5-dimethyl-1,4-di(propan-2-yl)piperidine
CID 171506139
(2R)-1-methyl-2-propan-2-ylaziridine
CID 140882357
3-fluoro-1,5-dimethyl-4-propan-2-ylpiperidine
CID 156794238
(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde
CID 166497008
(1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
CID 146214552
(2S,5S)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
CID 146214640
3-bromo-1-methylpyrrolidine-2-carbaldehyde
CID 174611637
1,2,6-trimethylpiperidine-4-carbaldehyde
CID 83905192
2-methyl-5-propan-2-yl-2-azabicyclo[2.1.1]hexane
CID 174197326
1,4-dimethylpyrrolidine-3-carbaldehyde
CID 18713546
2-methylpropanal;N,1,2-trimethylpiperidin-4-amine
CID 163258783

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde?
The IUPAC name of (3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde (CID 172579665) is (3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde is CC(C)[C@@H]1C(C=O)N(C)C[C@@H]1C.
What is the InChIKey of (3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde?
The InChIKey is FAZTXEUYYUAWBW-SMILAEQMSA-N. The full InChI is InChI=1S/C10H19NO/c1-7(2)10-8(3)5-11(4)9(10)6-12/h6-10H,5H2,1-4H3/t8-,9?,10-/m0/s1.
What are the key properties of (3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde?
(3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde has a molecular weight of 169.27 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,4-dimethyl-3-propan-2-ylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 172579665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).