(2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde

C12H22N2O — CID 22872479

IUPAC(2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde
SMILESCC[C@H]1CCN[C@@H]1CN1CCC[C@H]1C=O
InChIInChI=1S/C12H22N2O/c1-2-10-5-6-13-12(10)8-14-7-3-4-11(14)9-15/h9-13H,2-8H2,1H3/t10-,11-,12+/m0/s1
InChIKeyVBNARJPHBCAPBD-SDDRHHMPSA-N
MW210.32 g/mol
LogP1.04
Rot. Bonds4

About (2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde

(2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde (PubChem CID 22872479) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde
PubChem CID22872479
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde
SMILESCC[C@H]1CCN[C@@H]1CN1CCC[C@H]1C=O
InChIInChI=1S/C12H22N2O/c1-2-10-5-6-13-12(10)8-14-7-3-4-11(14)9-15/h9-13H,2-8H2,1H3/t10-,11-,12+/m0/s1
InChIKeyVBNARJPHBCAPBD-SDDRHHMPSA-N
XLogP1.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde (CID 22872479) is (2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde is CC[C@H]1CCN[C@@H]1CN1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde?
The InChIKey is VBNARJPHBCAPBD-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H22N2O/c1-2-10-5-6-13-12(10)8-14-7-3-4-11(14)9-15/h9-13H,2-8H2,1H3/t10-,11-,12+/m0/s1.
What are the key properties of (2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde has a molecular weight of 210.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S,3S)-3-ethylpyrrolidin-2-yl]methyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 22872479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).