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

C16H22ClF3N2O3 — CID 120795597

IUPAC(2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCc1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C16H21F3N2O3.ClH/c1-10-2-3-11(14(6-10)23-9-16(17,18)19)8-21-15(22)13-5-4-12(7-20)24-13;/h2-3,6,12-13H,4-5,7-9,20H2,1H3,(H,21,22);1H/t12-,13+;/m1./s1
InChIKeyQDAXCASWGQSKRU-KZCZEQIWSA-N
MW382.81 g/mol
LogP2.48
Rot. Bonds6

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

(2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120795597) has the molecular formula C16H22ClF3N2O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120795597
Molecular FormulaC16H22ClF3N2O3
Molecular Weight382.81 g/mol
Exact Mass382.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCc1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C16H21F3N2O3.ClH/c1-10-2-3-11(14(6-10)23-9-16(17,18)19)8-21-15(22)13-5-4-12(7-20)24-13;/h2-3,6,12-13H,4-5,7-9,20H2,1H3,(H,21,22);1H/t12-,13+;/m1./s1
InChIKeyQDAXCASWGQSKRU-KZCZEQIWSA-N
XLogP2.48
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120795625
(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786721
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide
CID 120795614
3-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119811167
(2S,5R)-5-(aminomethyl)-N-[(4-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120792654
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide
CID 120801274
(2S,5R)-5-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786007
(2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119339310
(2S,5R)-5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120783134
1-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]cyclopropane-1-carboxamide
CID 119811160
(2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]oxolane-2-carboxamide
CID 120785310
(2S,5R)-5-(aminomethyl)-N-[(2-phenoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120790433

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride (CID 120795597) is (2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride is Cc1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c(OCC(F)(F)F)c1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is QDAXCASWGQSKRU-KZCZEQIWSA-N. The full InChI is InChI=1S/C16H21F3N2O3.ClH/c1-10-2-3-11(14(6-10)23-9-16(17,18)19)8-21-15(22)13-5-4-12(7-20)24-13;/h2-3,6,12-13H,4-5,7-9,20H2,1H3,(H,21,22);1H/t12-,13+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 382.81 g/mol, XLogP of 2.48, 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-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120795597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).