[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone

C17H23ClFN3O2 — CID 120798360

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)O1
InChIInChI=1S/C17H23ClFN3O2/c18-15-9-13(19)2-1-12(15)11-21-5-7-22(8-6-21)17(23)16-4-3-14(10-20)24-16/h1-2,9,14,16H,3-8,10-11,20H2/t14-,16+/m1/s1
InChIKeyFBFOLUGEADYAAT-ZBFHGGJFSA-N
MW355.84 g/mol
LogP1.63
Rot. Bonds4

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 120798360) has the molecular formula C17H23ClFN3O2 and a molecular weight of 355.84 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID120798360
Molecular FormulaC17H23ClFN3O2
Molecular Weight355.84 g/mol
Exact Mass355.15
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)O1
InChIInChI=1S/C17H23ClFN3O2/c18-15-9-13(19)2-1-12(15)11-21-5-7-22(8-6-21)17(23)16-4-3-14(10-20)24-16/h1-2,9,14,16H,3-8,10-11,20H2/t14-,16+/m1/s1
InChIKeyFBFOLUGEADYAAT-ZBFHGGJFSA-N
XLogP1.63
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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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)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxolane-2-carboxamide
CID 120800404
[5-(aminomethyl)oxolan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 169493694
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120797091
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 120786231
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(2-chlorophenyl)ethanone
CID 120790270
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 42923947
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120797171
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 120797096
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone
CID 120787190
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 120798360) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone is NC[C@H]1CC[C@@H](C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is FBFOLUGEADYAAT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H23ClFN3O2/c18-15-9-13(19)2-1-12(15)11-21-5-7-22(8-6-21)17(23)16-4-3-14(10-20)24-16/h1-2,9,14,16H,3-8,10-11,20H2/t14-,16+/m1/s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 355.84 g/mol, XLogP of 1.63, 4 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-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 120798360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).