(4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde

C10H18N2O — CID 174564287

IUPAC(4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde
SMILESO=CC1C[C@@H](CN2CCCCC2)N1
InChIInChI=1S/C10H18N2O/c13-8-10-6-9(11-10)7-12-4-2-1-3-5-12/h8-11H,1-7H2/t9-,10?/m0/s1
InChIKeyMPLHCNRGQZGERT-RGURZIINSA-N
MW182.27 g/mol
LogP0.40
Rot. Bonds3

About (4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde

(4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde (PubChem CID 174564287) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is (4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde.

Molecular Properties

Compound Name(4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde
PubChem CID174564287
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name(4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde
SMILESO=CC1C[C@@H](CN2CCCCC2)N1
InChIInChI=1S/C10H18N2O/c13-8-10-6-9(11-10)7-12-4-2-1-3-5-12/h8-11H,1-7H2/t9-,10?/m0/s1
InChIKeyMPLHCNRGQZGERT-RGURZIINSA-N
XLogP0.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.40
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 (4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde?
The IUPAC name of (4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde (CID 174564287) is (4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde.
What is the SMILES notation for (4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde?
The canonical SMILES for (4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde is O=CC1C[C@@H](CN2CCCCC2)N1.
What is the InChIKey of (4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde?
The InChIKey is MPLHCNRGQZGERT-RGURZIINSA-N. The full InChI is InChI=1S/C10H18N2O/c13-8-10-6-9(11-10)7-12-4-2-1-3-5-12/h8-11H,1-7H2/t9-,10?/m0/s1.
What are the key properties of (4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde?
(4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde has a molecular weight of 182.27 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(piperidin-1-ylmethyl)azetidine-2-carbaldehyde is sourced from PubChem (CID 174564287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).