(2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride

C18H22Cl2FN3O3 — CID 120798007

IUPAC(2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)NCc2cccnc2Oc2cccc(F)c2)O1
InChIInChI=1S/C18H20FN3O3.2ClH/c19-13-4-1-5-14(9-13)25-18-12(3-2-8-21-18)11-22-17(23)16-7-6-15(10-20)24-16;;/h1-5,8-9,15-16H,6-7,10-11,20H2,(H,22,23);2*1H/t15-,16+;;/m1../s1
InChIKeyVIHFXIFIXXMEMQ-AFMFUHLNSA-N
MW418.30 g/mol
LogP2.98
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120798007) has the molecular formula C18H22Cl2FN3O3 and a molecular weight of 418.30 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120798007
Molecular FormulaC18H22Cl2FN3O3
Molecular Weight418.30 g/mol
Exact Mass417.10
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)NCc2cccnc2Oc2cccc(F)c2)O1
InChIInChI=1S/C18H20FN3O3.2ClH/c19-13-4-1-5-14(9-13)25-18-12(3-2-8-21-18)11-22-17(23)16-7-6-15(10-20)24-16;;/h1-5,8-9,15-16H,6-7,10-11,20H2,(H,22,23);2*1H/t15-,16+;;/m1../s1
InChIKeyVIHFXIFIXXMEMQ-AFMFUHLNSA-N
XLogP2.98
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

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CID 52535677
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(2S,5R)-5-(aminomethyl)-N-[(2-phenoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
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(2S,5R)-5-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
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CID 119847828
(2S,5R)-5-(aminomethyl)-N-[2-(3-fluorophenoxy)propyl]oxolane-2-carboxamide
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N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
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4-amino-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methoxybutanamide
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(2S,5R)-5-(aminomethyl)-N-[3-[(3-fluorophenoxy)methyl]phenyl]oxolane-2-carboxamide;hydrochloride
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N-[2-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55837977
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride (CID 120798007) is (2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride is Cl.Cl.NC[C@H]1CC[C@@H](C(=O)NCc2cccnc2Oc2cccc(F)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is VIHFXIFIXXMEMQ-AFMFUHLNSA-N. The full InChI is InChI=1S/C18H20FN3O3.2ClH/c19-13-4-1-5-14(9-13)25-18-12(3-2-8-21-18)11-22-17(23)16-7-6-15(10-20)24-16;;/h1-5,8-9,15-16H,6-7,10-11,20H2,(H,22,23);2*1H/t15-,16+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 418.30 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120798007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).