2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde

C8H16N2O — CID 87393131

IUPAC2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde
SMILESC[C@@H]1C[C@@H](N)CN(CC=O)C1
InChIInChI=1S/C8H16N2O/c1-7-4-8(9)6-10(5-7)2-3-11/h3,7-8H,2,4-6,9H2,1H3/t7-,8-/m1/s1
InChIKeyYTOIDNPMDZDPNC-HTQZYQBOSA-N
MW156.23 g/mol
LogP-0.15
Rot. Bonds2

About 2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde

2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde (PubChem CID 87393131) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde
PubChem CID87393131
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde
SMILESC[C@@H]1C[C@@H](N)CN(CC=O)C1
InChIInChI=1S/C8H16N2O/c1-7-4-8(9)6-10(5-7)2-3-11/h3,7-8H,2,4-6,9H2,1H3/t7-,8-/m1/s1
InChIKeyYTOIDNPMDZDPNC-HTQZYQBOSA-N
XLogP-0.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 5-0.15
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 2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde?
The IUPAC name of 2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde (CID 87393131) is 2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde is C[C@@H]1C[C@@H](N)CN(CC=O)C1.
What is the InChIKey of 2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde?
The InChIKey is YTOIDNPMDZDPNC-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H16N2O/c1-7-4-8(9)6-10(5-7)2-3-11/h3,7-8H,2,4-6,9H2,1H3/t7-,8-/m1/s1.
What are the key properties of 2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde?
2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde has a molecular weight of 156.23 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3-amino-5-methylpiperidin-1-yl]acetaldehyde is sourced from PubChem (CID 87393131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).