[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride

C17H23ClFN3O3 — CID 120786231

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)O1
InChIInChI=1S/C17H22FN3O3.ClH/c18-13-3-1-2-12(10-13)16(22)20-6-8-21(9-7-20)17(23)15-5-4-14(11-19)24-15;/h1-3,10,14-15H,4-9,11,19H2;1H/t14-,15+;/m1./s1
InChIKeyHUWIDNXGJPZJKY-LIOBNPLQSA-N
MW371.84 g/mol
LogP1.04
Rot. Bonds3

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 120786231) has the molecular formula C17H23ClFN3O3 and a molecular weight of 371.84 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID120786231
Molecular FormulaC17H23ClFN3O3
Molecular Weight371.84 g/mol
Exact Mass371.14
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)O1
InChIInChI=1S/C17H22FN3O3.ClH/c18-13-3-1-2-12(10-13)16(22)20-6-8-21(9-7-20)17(23)15-5-4-14(11-19)24-15;/h1-3,10,14-15H,4-9,11,19H2;1H/t14-,15+;/m1./s1
InChIKeyHUWIDNXGJPZJKY-LIOBNPLQSA-N
XLogP1.04
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 120790445
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-hydroxybenzoyl)piperazin-1-yl]methanone
CID 120788098
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120789025
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 120794595
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 120788310
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 120798360
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 120795779
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 120783849
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone
CID 41130628
1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-(4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120791565

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride (CID 120786231) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is HUWIDNXGJPZJKY-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H22FN3O3.ClH/c18-13-3-1-2-12(10-13)16(22)20-6-8-21(9-7-20)17(23)15-5-4-14(11-19)24-15;/h1-3,10,14-15H,4-9,11,19H2;1H/t14-,15+;/m1./s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 371.84 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120786231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).