(3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde

C9H16FNO2 — CID 135291812

IUPAC(3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde
SMILESCC(C)O[C@H]1CCN(C=O)C[C@H]1F
InChIInChI=1S/C9H16FNO2/c1-7(2)13-9-3-4-11(6-12)5-8(9)10/h6-9H,3-5H2,1-2H3/t8-,9+/m1/s1
InChIKeyYXUONPBXMDWXRR-BDAKNGLRSA-N
MW189.23 g/mol
LogP0.98
Rot. Bonds3

About (3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde

(3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde (PubChem CID 135291812) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde
PubChem CID135291812
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Name(3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde
SMILESCC(C)O[C@H]1CCN(C=O)C[C@H]1F
InChIInChI=1S/C9H16FNO2/c1-7(2)13-9-3-4-11(6-12)5-8(9)10/h6-9H,3-5H2,1-2H3/t8-,9+/m1/s1
InChIKeyYXUONPBXMDWXRR-BDAKNGLRSA-N
XLogP0.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde?
The IUPAC name of (3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde (CID 135291812) is (3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde.
What is the SMILES notation for (3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde?
The canonical SMILES for (3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde is CC(C)O[C@H]1CCN(C=O)C[C@H]1F.
What is the InChIKey of (3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde?
The InChIKey is YXUONPBXMDWXRR-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-7(2)13-9-3-4-11(6-12)5-8(9)10/h6-9H,3-5H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde?
(3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde has a molecular weight of 189.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbaldehyde is sourced from PubChem (CID 135291812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).