(2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride

C15H22ClFN2O3 — CID 120790571

IUPAC(2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride
SMILESCC(C)Oc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c(F)c1.Cl
InChIInChI=1S/C15H21FN2O3.ClH/c1-9(2)20-10-3-5-13(12(16)7-10)18-15(19)14-6-4-11(8-17)21-14;/h3,5,7,9,11,14H,4,6,8,17H2,1-2H3,(H,18,19);1H/t11-,14+;/m1./s1
InChIKeyISWSVVREYFYVEV-GGMFNZDASA-N
MW332.80 g/mol
LogP2.48
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120790571) has the molecular formula C15H22ClFN2O3 and a molecular weight of 332.80 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride
PubChem CID120790571
Molecular FormulaC15H22ClFN2O3
Molecular Weight332.80 g/mol
Exact Mass332.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride
SMILESCC(C)Oc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c(F)c1.Cl
InChIInChI=1S/C15H21FN2O3.ClH/c1-9(2)20-10-3-5-13(12(16)7-10)18-15(19)14-6-4-11(8-17)21-14;/h3,5,7,9,11,14H,4,6,8,17H2,1-2H3,(H,18,19);1H/t11-,14+;/m1./s1
InChIKeyISWSVVREYFYVEV-GGMFNZDASA-N
XLogP2.48
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(2,4-difluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120782929
(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786075
(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
CID 120782948
(2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120799679
(2S,5R)-5-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)oxolane-2-carboxamide
CID 120786966
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
2-amino-N-(2-fluoro-4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 119308646
N-(2-fluoro-4-propan-2-yloxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 119308648
(2S,5R)-5-(aminomethyl)-N-[2-(3-fluorophenoxy)propyl]oxolane-2-carboxamide
CID 120795026
(2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120791589
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120796585
(2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride
CID 120791203

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride (CID 120790571) is (2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride is CC(C)Oc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c(F)c1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is ISWSVVREYFYVEV-GGMFNZDASA-N. The full InChI is InChI=1S/C15H21FN2O3.ClH/c1-9(2)20-10-3-5-13(12(16)7-10)18-15(19)14-6-4-11(8-17)21-14;/h3,5,7,9,11,14H,4,6,8,17H2,1-2H3,(H,18,19);1H/t11-,14+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 332.80 g/mol, XLogP of 2.48, 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-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120790571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).