(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride

C15H22ClFN2O3 — CID 120796193

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride
SMILESCOC(CNC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc(F)cc1.Cl
InChIInChI=1S/C15H21FN2O3.ClH/c1-20-14(10-2-4-11(16)5-3-10)9-18-15(19)13-7-6-12(8-17)21-13;/h2-5,12-14H,6-9,17H2,1H3,(H,18,19);1H/t12-,13+,14?;/m1./s1
InChIKeyZIPDLIWFZQANSZ-DAPIJEKWSA-N
MW332.80 g/mol
LogP1.56
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120796193) has the molecular formula C15H22ClFN2O3 and a molecular weight of 332.80 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120796193
Molecular FormulaC15H22ClFN2O3
Molecular Weight332.80 g/mol
Exact Mass332.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride
SMILESCOC(CNC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc(F)cc1.Cl
InChIInChI=1S/C15H21FN2O3.ClH/c1-20-14(10-2-4-11(16)5-3-10)9-18-15(19)13-7-6-12(8-17)21-13;/h2-5,12-14H,6-9,17H2,1H3,(H,18,19);1H/t12-,13+,14?;/m1./s1
InChIKeyZIPDLIWFZQANSZ-DAPIJEKWSA-N
XLogP1.56
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(2-methoxy-2-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120785607
(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)propyl]oxolane-2-carboxamide
CID 120789856
(2S,5R)-5-(aminomethyl)-N-[bis(4-fluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120789691
5-(aminomethyl)-N-(2,2-difluoroethyl)oxolane-2-carboxamide
CID 115406853
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798751
(2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide
CID 120796670
(2S,5R)-5-(aminomethyl)-N-[2-(3-fluorophenoxy)propyl]oxolane-2-carboxamide
CID 120795026
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786767
(2S,5R)-5-(aminomethyl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798775
(2S,5R)-5-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786007
(2S,5R)-5-(aminomethyl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120793169
(2S,5R)-5-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)oxolane-2-carboxamide
CID 120786966

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride (CID 120796193) is (2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride is COC(CNC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc(F)cc1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is ZIPDLIWFZQANSZ-DAPIJEKWSA-N. The full InChI is InChI=1S/C15H21FN2O3.ClH/c1-20-14(10-2-4-11(16)5-3-10)9-18-15(19)13-7-6-12(8-17)21-13;/h2-5,12-14H,6-9,17H2,1H3,(H,18,19);1H/t12-,13+,14?;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 332.80 g/mol, XLogP of 1.56, 6 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-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120796193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).