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

C22H28FNO4 — CID 145191737

IUPAC(3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESCC(=O)[C@@]1(C2CC2)CCC(N2CCC(c3ccc(F)cc3)[C@H](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-FLQRSKGTSA-N
MW389.47 g/mol
LogP3.23
Rot. Bonds5

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

(3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (PubChem CID 145191737) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is (3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
PubChem CID145191737
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC Name(3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESCC(=O)[C@@]1(C2CC2)CCC(N2CCC(c3ccc(F)cc3)[C@H](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-FLQRSKGTSA-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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Related Compounds

(3S,4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 131992370
(4R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 131992334
(4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 146521621
4-[1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]piperidin-4-yl]benzoic acid
CID 146521616
2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid
CID 131992372
2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
CID 131992276
5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid
CID 131992354
ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate
CID 122700692
(3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride
CID 71237779
1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride
CID 67463353
3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid
CID 122700534
(3S,4R)-4-(4-fluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 138628333

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (CID 145191737) is (3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is CC(=O)[C@@]1(C2CC2)CCC(N2CCC(c3ccc(F)cc3)[C@H](C(=O)O)C2)CO1.
What is the InChIKey of (3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The InChIKey is OQWOMIBYMXPUEG-FLQRSKGTSA-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 (3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
(3S)-1-[(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 (3S)-1-[(6S)-6-acetyl-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 145191737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).