(2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride

C18H20ClFN2O3 — CID 120789075

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(Oc3cccc(F)c3)cc2)O1
InChIInChI=1S/C18H19FN2O3.ClH/c19-12-2-1-3-15(10-12)23-14-6-4-13(5-7-14)21-18(22)17-9-8-16(11-20)24-17;/h1-7,10,16-17H,8-9,11,20H2,(H,21,22);1H/t16-,17+;/m1./s1
InChIKeyQYJGBSOTJNVMCX-PPPUBMIESA-N
MW366.82 g/mol
LogP3.48
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120789075) has the molecular formula C18H20ClFN2O3 and a molecular weight of 366.82 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120789075
Molecular FormulaC18H20ClFN2O3
Molecular Weight366.82 g/mol
Exact Mass366.11
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(Oc3cccc(F)c3)cc2)O1
InChIInChI=1S/C18H19FN2O3.ClH/c19-12-2-1-3-15(10-12)23-14-6-4-13(5-7-14)21-18(22)17-9-8-16(11-20)24-17;/h1-7,10,16-17H,8-9,11,20H2,(H,21,22);1H/t16-,17+;/m1./s1
InChIKeyQYJGBSOTJNVMCX-PPPUBMIESA-N
XLogP3.48
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120792701
(2S,5R)-5-(aminomethyl)-N-[3-[(3-fluorophenoxy)methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788263
(2S,5R)-5-(aminomethyl)-N-[2-(3-fluorophenoxy)propyl]oxolane-2-carboxamide
CID 120795026
(2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120798007
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 120782892
(2S,5R)-5-(aminomethyl)-N-[4-[2-(trifluoromethyl)phenoxy]phenyl]oxolane-2-carboxamide
CID 120790256
(2S,5R)-5-(aminomethyl)-N-[4-[(2-fluorophenyl)methoxy]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120791011
(2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120795411
(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785287
(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride (CID 120789075) is (2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(Oc3cccc(F)c3)cc2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is QYJGBSOTJNVMCX-PPPUBMIESA-N. The full InChI is InChI=1S/C18H19FN2O3.ClH/c19-12-2-1-3-15(10-12)23-14-6-4-13(5-7-14)21-18(22)17-9-8-16(11-20)24-17;/h1-7,10,16-17H,8-9,11,20H2,(H,21,22);1H/t16-,17+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 366.82 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120789075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).