(4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

C22H28FNO4 — CID 131992334

IUPAC(4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESCC(=O)[C@@]1(C2CC2)CC[C@@H](N2CC[C@@H](c3ccc(F)cc3)C(C(=O)O)C2)CO1
InChIInChI=1S/C22H28FNO4/c1-14(25)22(16-4-5-16)10-8-18(13-28-22)24-11-9-19(20(12-24)21(26)27)15-2-6-17(23)7-3-15/h2-3,6-7,16,18-20H,4-5,8-13H2,1H3,(H,26,27)/t18-,19+,20?,22-/m1/s1
InChIKeyOQWOMIBYMXPUEG-XQXKNUKBSA-N
MW389.47 g/mol
LogP3.23
Rot. Bonds5

About (4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

(4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (PubChem CID 131992334) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is (4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
PubChem CID131992334
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC Name(4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESCC(=O)[C@@]1(C2CC2)CC[C@@H](N2CC[C@@H](c3ccc(F)cc3)C(C(=O)O)C2)CO1
InChIInChI=1S/C22H28FNO4/c1-14(25)22(16-4-5-16)10-8-18(13-28-22)24-11-9-19(20(12-24)21(26)27)15-2-6-17(23)7-3-15/h2-3,6-7,16,18-20H,4-5,8-13H2,1H3,(H,26,27)/t18-,19+,20?,22-/m1/s1
InChIKeyOQWOMIBYMXPUEG-XQXKNUKBSA-N
XLogP3.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The IUPAC name of (4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (CID 131992334) is (4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for (4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is CC(=O)[C@@]1(C2CC2)CC[C@@H](N2CC[C@@H](c3ccc(F)cc3)C(C(=O)O)C2)CO1.
What is the InChIKey of (4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The InChIKey is OQWOMIBYMXPUEG-XQXKNUKBSA-N. The full InChI is InChI=1S/C22H28FNO4/c1-14(25)22(16-4-5-16)10-8-18(13-28-22)24-11-9-19(20(12-24)21(26)27)15-2-6-17(23)7-3-15/h2-3,6-7,16,18-20H,4-5,8-13H2,1H3,(H,26,27)/t18-,19+,20?,22-/m1/s1.
What are the key properties of (4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
(4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 131992334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).