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

C10H18ClF3N2O3 — CID 120785667

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCCOCC(F)(F)F)O1
InChIInChI=1S/C10H17F3N2O3.ClH/c11-10(12,13)6-17-4-3-15-9(16)8-2-1-7(5-14)18-8;/h7-8H,1-6,14H2,(H,15,16);1H/t7-,8+;/m1./s1
InChIKeyPAXWGRGBDDOPDO-WLYNEOFISA-N
MW306.71 g/mol
LogP0.61
Rot. Bonds6

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

(2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120785667) has the molecular formula C10H18ClF3N2O3 and a molecular weight of 306.71 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120785667
Molecular FormulaC10H18ClF3N2O3
Molecular Weight306.71 g/mol
Exact Mass306.10
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCCOCC(F)(F)F)O1
InChIInChI=1S/C10H17F3N2O3.ClH/c11-10(12,13)6-17-4-3-15-9(16)8-2-1-7(5-14)18-8;/h7-8H,1-6,14H2,(H,15,16);1H/t7-,8+;/m1./s1
InChIKeyPAXWGRGBDDOPDO-WLYNEOFISA-N
XLogP0.61
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-(cyclopropylmethoxy)ethyl]oxolane-2-carboxamide
CID 120790364
5-(aminomethyl)-N-(2-but-3-enoxyethyl)oxolane-2-carboxamide
CID 106398363
(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide
CID 120783198
(2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride
CID 120793223
(2S,5R)-5-(aminomethyl)-N-(3,3-dimethylbutyl)oxolane-2-carboxamide
CID 120785708
5-(aminomethyl)-N-(2,2,3,3-tetrafluoropropyl)oxolane-2-carboxamide
CID 114169312
methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]acetate
CID 120787676
5-(aminomethyl)-N-(2,2-difluoroethyl)oxolane-2-carboxamide
CID 115406853
(2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120795597
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120790695
(2S,5R)-5-(aminomethyl)-N-(cyclohexylmethyl)oxolane-2-carboxamide
CID 120782860
2-[4-(aminomethyl)cyclohexyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 63834528

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride (CID 120785667) is (2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NCCOCC(F)(F)F)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is PAXWGRGBDDOPDO-WLYNEOFISA-N. The full InChI is InChI=1S/C10H17F3N2O3.ClH/c11-10(12,13)6-17-4-3-15-9(16)8-2-1-7(5-14)18-8;/h7-8H,1-6,14H2,(H,15,16);1H/t7-,8+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 306.71 g/mol, XLogP of 0.61, 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-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120785667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).