(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde

C9H16N2O — CID 87225922

IUPAC(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde
SMILESO=CN1CC[C@H](N2CCCC2)C1
InChIInChI=1S/C9H16N2O/c12-8-10-6-3-9(7-10)11-4-1-2-5-11/h8-9H,1-7H2/t9-/m0/s1
InChIKeyPDVPVDXZJIBACM-VIFPVBQESA-N
MW168.24 g/mol
LogP0.31
Rot. Bonds2

About (3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde

(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde (PubChem CID 87225922) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde
PubChem CID87225922
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde
SMILESO=CN1CC[C@H](N2CCCC2)C1
InChIInChI=1S/C9H16N2O/c12-8-10-6-3-9(7-10)11-4-1-2-5-11/h8-9H,1-7H2/t9-/m0/s1
InChIKeyPDVPVDXZJIBACM-VIFPVBQESA-N
XLogP0.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.31
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

3-(azetidin-1-yl)pyrrolidine-1-carbaldehyde
CID 156595075
3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid
CID 79896700
ethane;4-morpholin-4-ylpiperidine-1-carbaldehyde
CID 142506557
3-hydroxypyrrolidine-1-carbaldehyde
CID 14456871
CID 89018099
CID 89018099
(3R)-1-formylpyrrolidine-3-carboxylic acid
CID 90895028
1-[(E)-prop-1-enyl]-4-pyrrolidin-1-ylpiperidine
CID 145472799
4-(4-ethylpiperazin-1-yl)piperidine-1-carbaldehyde
CID 138683529
(3R)-3-pyrrolidin-1-ylpyrrolidine-1-carboxylic acid
CID 68628166
4-pyrrolidin-1-ylcyclohexane-1-carbaldehyde
CID 23088686
piperidine-1,3-dicarbaldehyde
CID 143116896
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoacetaldehyde
CID 116999426

Frequently Asked Questions

What is the IUPAC name of (3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde?
The IUPAC name of (3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde (CID 87225922) is (3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for (3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde?
The canonical SMILES for (3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde is O=CN1CC[C@H](N2CCCC2)C1.
What is the InChIKey of (3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde?
The InChIKey is PDVPVDXZJIBACM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16N2O/c12-8-10-6-3-9(7-10)11-4-1-2-5-11/h8-9H,1-7H2/t9-/m0/s1.
What are the key properties of (3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde?
(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 87225922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).