(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid

C16H20FNO4 — CID 95291406

IUPAC(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
SMILESCOCCCN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1cccc(F)c1
InChIInChI=1S/C16H20FNO4/c1-22-9-3-8-18-14(19)7-6-13(16(20)21)15(18)11-4-2-5-12(17)10-11/h2,4-5,10,13,15H,3,6-9H2,1H3,(H,20,21)/t13-,15-/m1/s1
InChIKeyQOXBCINYYCMQBC-UKRRQHHQSA-N
MW309.34 g/mol
LogP2.23
Rot. Bonds6

About (2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid

(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid (PubChem CID 95291406) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is (2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
PubChem CID95291406
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
SMILESCOCCCN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1cccc(F)c1
InChIInChI=1S/C16H20FNO4/c1-22-9-3-8-18-14(19)7-6-13(16(20)21)15(18)11-4-2-5-12(17)10-11/h2,4-5,10,13,15H,3,6-9H2,1H3,(H,20,21)/t13-,15-/m1/s1
InChIKeyQOXBCINYYCMQBC-UKRRQHHQSA-N
XLogP2.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 56827365
(2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
CID 95291456
(2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291445
(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95291425
1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 167776370
(2R,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95281292
(2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95281291
(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291524
(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
CID 95300167
2-[3-(difluoromethyl)phenyl]-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 115528867
(2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 95276734
2-(4-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 63379341

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid (CID 95291406) is (2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid is COCCCN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1cccc(F)c1.
What is the InChIKey of (2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid?
The InChIKey is QOXBCINYYCMQBC-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-22-9-3-8-18-14(19)7-6-13(16(20)21)15(18)11-4-2-5-12(17)10-11/h2,4-5,10,13,15H,3,6-9H2,1H3,(H,20,21)/t13-,15-/m1/s1.
What are the key properties of (2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid?
(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 95291406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).