(3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone

C16H21FN2O3 — CID 100766056

IUPAC(3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN([C@H]3COC[C@H]3O)CC2)cc1F
InChIInChI=1S/C16H21FN2O3/c1-11-2-3-12(8-13(11)17)16(21)19-6-4-18(5-7-19)14-9-22-10-15(14)20/h2-3,8,14-15,20H,4-7,9-10H2,1H3/t14-,15+/m0/s1
InChIKeyZGYZFDWFRHLCAP-LSDHHAIUSA-N
MW308.35 g/mol
LogP0.65
Rot. Bonds2

About (3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone

(3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone (PubChem CID 100766056) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone
PubChem CID100766056
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN([C@H]3COC[C@H]3O)CC2)cc1F
InChIInChI=1S/C16H21FN2O3/c1-11-2-3-12(8-13(11)17)16(21)19-6-4-18(5-7-19)14-9-22-10-15(14)20/h2-3,8,14-15,20H,4-7,9-10H2,1H3/t14-,15+/m0/s1
InChIKeyZGYZFDWFRHLCAP-LSDHHAIUSA-N
XLogP0.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
(3-fluoro-4-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262037
[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38491417
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133297719
ethene;1-(3-fluoro-4-methylbenzoyl)piperidin-4-one
CID 67568721
[4-(aminomethyl)phenyl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119282079
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 51231675
1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone
CID 119046124

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone (CID 100766056) is (3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN([C@H]3COC[C@H]3O)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone?
The InChIKey is ZGYZFDWFRHLCAP-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-11-2-3-12(8-13(11)17)16(21)19-6-4-18(5-7-19)14-9-22-10-15(14)20/h2-3,8,14-15,20H,4-7,9-10H2,1H3/t14-,15+/m0/s1.
What are the key properties of (3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone has a molecular weight of 308.35 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 100766056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).