(2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde

C9H15NO3 — CID 130291367

IUPAC(2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde
SMILESCO[C@H]1CC[C@@H](C=O)N(C(C)=O)C1
InChIInChI=1S/C9H15NO3/c1-7(12)10-5-9(13-2)4-3-8(10)6-11/h6,8-9H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyRWEBKKXPULHBAH-IUCAKERBSA-N
MW185.22 g/mol
LogP0.21
Rot. Bonds2

About (2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde

(2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde (PubChem CID 130291367) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde
PubChem CID130291367
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde
SMILESCO[C@H]1CC[C@@H](C=O)N(C(C)=O)C1
InChIInChI=1S/C9H15NO3/c1-7(12)10-5-9(13-2)4-3-8(10)6-11/h6,8-9H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyRWEBKKXPULHBAH-IUCAKERBSA-N
XLogP0.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-2-formyl-4-methoxypyrrolidine-1-carboxylic acid
CID 134282102
tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 124652560
1-[(2S,4R)-4-ethoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 153365620
2-hydroxy-5-methoxypiperidine-1-carboxylic acid
CID 151000753
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]ethanone
CID 112622267
(2S)-1-acetyl-4-(aminomethyl)pyrrolidine-2-carbaldehyde
CID 88885652
dimethyl (2S,5R)-5-methoxypiperidine-1,2-dicarboxylate
CID 139799351
1-[2-(methoxymethyl)azetidin-1-yl]ethanone
CID 176625607
(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 167729627
4-[(1-formyl-5-methoxypiperidin-2-yl)methoxy]cyclohexane-1-carboxylic acid
CID 142964787
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 155238412

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde?
The IUPAC name of (2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde (CID 130291367) is (2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde.
What is the SMILES notation for (2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde?
The canonical SMILES for (2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde is CO[C@H]1CC[C@@H](C=O)N(C(C)=O)C1.
What is the InChIKey of (2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde?
The InChIKey is RWEBKKXPULHBAH-IUCAKERBSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(12)10-5-9(13-2)4-3-8(10)6-11/h6,8-9H,3-5H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde?
(2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde has a molecular weight of 185.22 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-acetyl-5-methoxypiperidine-2-carbaldehyde is sourced from PubChem (CID 130291367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).