(2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide

C15H19F3N2O3 — CID 120786152

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide
SMILESCC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O3/c1-9(20-14(21)13-7-6-12(8-19)22-13)10-2-4-11(5-3-10)23-15(16,17)18/h2-5,9,12-13H,6-8,19H2,1H3,(H,20,21)/t9?,12-,13+/m1/s1
InChIKeyWLIVXKONVCCMOU-MDGPAFOCSA-N
MW332.32 g/mol
LogP2.27
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide (PubChem CID 120786152) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide
PubChem CID120786152
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide
SMILESCC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O3/c1-9(20-14(21)13-7-6-12(8-19)22-13)10-2-4-11(5-3-10)23-15(16,17)18/h2-5,9,12-13H,6-8,19H2,1H3,(H,20,21)/t9?,12-,13+/m1/s1
InChIKeyWLIVXKONVCCMOU-MDGPAFOCSA-N
XLogP2.27
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 81363772
(2S,5R)-5-(aminomethyl)-N-[1-(4-phenoxyphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120791365
(2S,5R)-5-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 120782892
5-(aminomethyl)-N-[(1S)-1-pyridin-4-ylethyl]oxolane-2-carboxamide
CID 81410076
(2S,5R)-5-(aminomethyl)-N-[1-(3,4-difluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784096
(2S,5R)-5-(aminomethyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 120784604
(2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787279
(2S,5R)-5-(aminomethyl)-N-[(1S)-1-pyridin-3-ylethyl]oxolane-2-carboxamide
CID 120799038
(2S,5R)-5-(aminomethyl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 120786862
(3S)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-3-carboxamide
CID 94824757
(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120784333
(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide
CID 120784542

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide (CID 120786152) is (2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide is CC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide?
The InChIKey is WLIVXKONVCCMOU-MDGPAFOCSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-9(20-14(21)13-7-6-12(8-19)22-13)10-2-4-11(5-3-10)23-15(16,17)18/h2-5,9,12-13H,6-8,19H2,1H3,(H,20,21)/t9?,12-,13+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide has a molecular weight of 332.32 g/mol, XLogP of 2.27, 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-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 120786152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).