3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde

C17H23NO3 — CID 154843404

IUPAC3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde
SMILESCC[C@@H]1CC[C@@H](C)N(C(=O)c2cc(C=O)ccc2OC)C1
InChIInChI=1S/C17H23NO3/c1-4-13-6-5-12(2)18(10-13)17(20)15-9-14(11-19)7-8-16(15)21-3/h7-9,11-13H,4-6,10H2,1-3H3/t12-,13-/m1/s1
InChIKeyNKRYNUQPBDJBOO-CHWSQXEVSA-N
MW289.38 g/mol
LogP3.16
Rot. Bonds4

About 3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde

3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde (PubChem CID 154843404) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde
PubChem CID154843404
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde
SMILESCC[C@@H]1CC[C@@H](C)N(C(=O)c2cc(C=O)ccc2OC)C1
InChIInChI=1S/C17H23NO3/c1-4-13-6-5-12(2)18(10-13)17(20)15-9-14(11-19)7-8-16(15)21-3/h7-9,11-13H,4-6,10H2,1-3H3/t12-,13-/m1/s1
InChIKeyNKRYNUQPBDJBOO-CHWSQXEVSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
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 3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde (CID 154843404) is 3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde is CC[C@@H]1CC[C@@H](C)N(C(=O)c2cc(C=O)ccc2OC)C1.
What is the InChIKey of 3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde?
The InChIKey is NKRYNUQPBDJBOO-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-13-6-5-12(2)18(10-13)17(20)15-9-14(11-19)7-8-16(15)21-3/h7-9,11-13H,4-6,10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of 3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde?
3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde has a molecular weight of 289.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-5-ethyl-2-methylpiperidine-1-carbonyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 154843404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).