(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde

C14H19NO — CID 87248357

IUPAC(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
SMILESC[C@H]1CN(Cc2ccccc2)CC[C@@H]1C=O
InChIInChI=1S/C14H19NO/c1-12-9-15(8-7-14(12)11-16)10-13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3/t12-,14+/m0/s1
InChIKeyBANKVDLSVZCCJQ-GXTWGEPZSA-N
MW217.31 g/mol
LogP2.34
Rot. Bonds3

About (3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde

(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde (PubChem CID 87248357) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
PubChem CID87248357
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
SMILESC[C@H]1CN(Cc2ccccc2)CC[C@@H]1C=O
InChIInChI=1S/C14H19NO/c1-12-9-15(8-7-14(12)11-16)10-13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3/t12-,14+/m0/s1
InChIKeyBANKVDLSVZCCJQ-GXTWGEPZSA-N
XLogP2.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.34
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

(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910
(3S,4S)-1-benzyl-3-methylpiperidin-4-amine
CID 34178997
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde
CID 174367188
(1-benzyl-3-methylpiperidin-4-yl)methanol
CID 130927897
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
1-benzylazepane-3-carbaldehyde
CID 83910081
1-benzyl-4-oxopiperidine-3-carbaldehyde
CID 88586790
(1-benzyl-3-methylpiperidin-4-yl)-phenylmethanamine
CID 3064195

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde?
The IUPAC name of (3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde (CID 87248357) is (3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde.
What is the SMILES notation for (3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde?
The canonical SMILES for (3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde is C[C@H]1CN(Cc2ccccc2)CC[C@@H]1C=O.
What is the InChIKey of (3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde?
The InChIKey is BANKVDLSVZCCJQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H19NO/c1-12-9-15(8-7-14(12)11-16)10-13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3/t12-,14+/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde?
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde has a molecular weight of 217.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde is sourced from PubChem (CID 87248357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).