(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride

C12H14ClF3N2O2 — CID 120786075

IUPAC(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2cc(F)c(F)cc2F)O1
InChIInChI=1S/C12H13F3N2O2.ClH/c13-7-3-9(15)10(4-8(7)14)17-12(18)11-2-1-6(5-16)19-11;/h3-4,6,11H,1-2,5,16H2,(H,17,18);1H/t6-,11+;/m1./s1
InChIKeyVHQZEZOMIHMRER-MMAOGJFZSA-N
MW310.70 g/mol
LogP1.97
Rot. Bonds3

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

(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120786075) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
PubChem CID120786075
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2cc(F)c(F)cc2F)O1
InChIInChI=1S/C12H13F3N2O2.ClH/c13-7-3-9(15)10(4-8(7)14)17-12(18)11-2-1-6(5-16)19-11;/h3-4,6,11H,1-2,5,16H2,(H,17,18);1H/t6-,11+;/m1./s1
InChIKeyVHQZEZOMIHMRER-MMAOGJFZSA-N
XLogP1.97
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120791589
(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
CID 120782948
(2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride
CID 120791203
(2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120790571
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)oxolane-2-carboxamide
CID 120786966
(2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120799679
(2S,5R)-5-(aminomethyl)-N-(2-hydroxyphenyl)oxolane-2-carboxamide
CID 120801756
(2S,5R)-5-(aminomethyl)-N-(4-bromo-3-fluorophenyl)oxolane-2-carboxamide
CID 120785826
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-difluorophenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120796585

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride (CID 120786075) is (2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2cc(F)c(F)cc2F)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is VHQZEZOMIHMRER-MMAOGJFZSA-N. The full InChI is InChI=1S/C12H13F3N2O2.ClH/c13-7-3-9(15)10(4-8(7)14)17-12(18)11-2-1-6(5-16)19-11;/h3-4,6,11H,1-2,5,16H2,(H,17,18);1H/t6-,11+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 310.70 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120786075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).